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RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 3 1 0
M END
> <DATASOURCE_REGID> (1)
UALIB-378
> <SMILES_RDKIT_2019.09.2> (1)
ClCC1=CCCCC1
> <INCHI_1.05_RDKIT_2019.09.2> (1)
InChI=1S/C7H11Cl/c8-6-7-4-2-1-3-5-7/h4H,1-3,5-6H2
> <SUBSTANCE_SYNONYM> (1)
1-Chloromethylcyclohexene
> <SUBSTANCE_COMMENT> (1)
Muse, D.E. Approaches to the synthesis of qinghaosu. M.S. Thesis, The University of Alabama, 1984.
> <SUBSTANCE_URL> (1)
https://ir.ua.edu/handle/123456789/6347
$$$$
RDKit 2D
8 7 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 2 0
M END
> <DATASOURCE_REGID> (2)
UALIB-379
> <SMILES_RDKIT_2019.09.2> (2)
C=C(C)CCC(C)=O
> <INCHI_1.05_RDKIT_2019.09.2> (2)
InChI=1S/C7H12O/c1-6(2)4-5-7(3)8/h1,4-5H2,2-3H3
> <SUBSTANCE_SYNONYM> (2)
5-oxo-2-methylhexene
> <SUBSTANCE_COMMENT> (2)
Muse, D.E. Approaches to the synthesis of qinghaosu. M.S. Thesis, The University of Alabama, 1984.
> <SUBSTANCE_URL> (2)
https://ir.ua.edu/handle/123456789/6347
$$$$
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
1.7683 -5.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2814 -3.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7586 -3.4472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3172 -2.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8302 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8302 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4330 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4330 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 6 1 0
M END
> <DATASOURCE_REGID> (3)
UALIB-380
> <SMILES_RDKIT_2019.09.2> (3)
CC(=O)CCC1(C)CO1
> <INCHI_1.05_RDKIT_2019.09.2> (3)
InChI=1S/C7H12O2/c1-6(8)3-4-7(2)5-9-7/h3-5H2,1-2H3
> <SUBSTANCE_SYNONYM> (3)
2-Methyl-2-(3-butanonyl)oxirane
> <SUBSTANCE_COMMENT> (3)
Muse, D.E. Approaches to the synthesis of qinghaosu. M.S. Thesis, The University of Alabama, 1984.
> <SUBSTANCE_URL> (3)
https://ir.ua.edu/handle/123456789/6347
$$$$
RDKit 2D
9 9 0 0 0 0 0 0 0 0999 V2000
1.7683 -5.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2814 -3.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7586 -3.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3172 -2.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8302 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8302 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4330 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4330 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 6 1 0
M END
> <DATASOURCE_REGID> (4)
UALIB-381
> <SMILES_RDKIT_2019.09.2> (4)
C=C(C)CCC1(C)CO1
> <INCHI_1.05_RDKIT_2019.09.2> (4)
InChI=1S/C8H14O/c1-7(2)4-5-8(3)6-9-8/h1,4-6H2,2-3H3
> <SUBSTANCE_SYNONYM> (4)
2-Methyl-2-(2-methylbut-l-en-4-yl) oxirane
> <SUBSTANCE_COMMENT> (4)
Muse, D.E. Approaches to the synthesis of qinghaosu. M.S. Thesis, The University of Alabama, 1984.
> <SUBSTANCE_URL> (4)
https://ir.ua.edu/handle/123456789/6347
$$$$
RDKit 2D
12 13 0 0 0 0 0 0 0 0999 V2000
3.7784 3.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2914 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9924 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6933 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2158 2.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7686 2.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2556 0.8145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
2 11 1 0
11 12 1 0
12 2 1 0
10 5 1 0
M END
> <DATASOURCE_REGID> (5)
UALIB-382
> <SMILES_RDKIT_2019.09.2> (5)
CC1(CCC2(C)OCOO2)CO1
> <INCHI_1.05_RDKIT_2019.09.2> (5)
InChI=1S/C8H14O4/c1-7(5-9-7)3-4-8(2)10-6-11-12-8/h3-6H2,1-2H3
> <SUBSTANCE_SYNONYM> (5)
3-methyl-3-[2-(2-methyloxiranyl)ethyl]-1,2,4-trioxalane
> <SUBSTANCE_COMMENT> (5)
Muse, D.E. Approaches to the synthesis of qinghaosu. M.S. Thesis, The University of Alabama, 1984.
> <SUBSTANCE_URL> (5)
https://ir.ua.edu/handle/123456789/6347
$$$$
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
4.8400 -3.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4304 -2.7435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2814 -3.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2455 -4.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3172 -2.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8302 -1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8302 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4330 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4330 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1323 -4.6719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3928 -6.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
3 11 1 0
11 12 1 0
10 7 1 0
M END
> <DATASOURCE_REGID> (6)
UALIB-383
> <SMILES_RDKIT_2019.09.2> (6)
COC(C)(CCC1(C)CO1)OO
> <INCHI_1.05_RDKIT_2019.09.2> (6)
InChI=1S/C8H16O4/c1-7(6-11-7)4-5-8(2,10-3)12-9/h9H,4-6H2,1-3H3
> <SUBSTANCE_SYNONYM> (6)
2-methyl-1-(3-hydroperoxy-3-alkoxybut-1-yl)oxirane
> <SUBSTANCE_COMMENT> (6)
Muse, D.E. Approaches to the synthesis of qinghaosu. M.S. Thesis, The University of Alabama, 1984.
> <SUBSTANCE_URL> (6)
https://ir.ua.edu/handle/123456789/6347
$$$$
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 3 1 0
M END
> <DATASOURCE_REGID> (7)
UALIB-384
> <SMILES_RDKIT_2019.09.2> (7)
OOC1CCCCO1
> <INCHI_1.05_RDKIT_2019.09.2> (7)
InChI=1S/C5H10O3/c6-8-5-3-1-2-4-7-5/h5-6H,1-4H2
> <SUBSTANCE_SYNONYM> (7)
Tetrahydro-2H-pyran-2-ylhydroperoxide
> <SUBSTANCE_COMMENT> (7)
Muse, D.E. Approaches to the synthesis of qinghaosu. M.S. Thesis, The University of Alabama, 1984.
> <SUBSTANCE_URL> (7)
https://ir.ua.edu/handle/123456789/6347
$$$$
RDKit 2D
7 7 0 0 0 0 0 0 0 0999 V2000
3.5260 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 3 1 0
M END
> <DATASOURCE_REGID> (8)
UALIB-385
> <SMILES_RDKIT_2019.09.2> (8)
OOC1CCCO1
> <INCHI_1.05_RDKIT_2019.09.2> (8)
InChI=1S/C4H8O3/c5-7-4-2-1-3-6-4/h4-5H,1-3H2
> <SUBSTANCE_SYNONYM> (8)
Tetrahydro-2-furanylhydroperoxide
> <SUBSTANCE_COMMENT> (8)
Muse, D.E. Approaches to the synthesis of qinghaosu. M.S. Thesis, The University of Alabama, 1984.
> <SUBSTANCE_URL> (8)
https://ir.ua.edu/handle/123456789/6347
$$$$
RDKit 2D
10 9 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 2 0
2 8 1 0
8 9 1 0
8 10 2 0
M END
> <DATASOURCE_REGID> (9)
UALIB-386
> <SMILES_RDKIT_2019.09.2> (9)
CC(=O)CCC(C)C(=O)O
> <INCHI_1.05_RDKIT_2019.09.2> (9)
InChI=1S/C7H12O3/c1-5(7(9)10)3-4-6(2)8/h5H,3-4H2,1-2H3,(H,9,10)
> <SUBSTANCE_SYNONYM> (9)
5-Oxo-2-methylhexanoic acid
> <SUBSTANCE_COMMENT> (9)
Muse, D.E. Approaches to the synthesis of qinghaosu. M.S. Thesis, The University of Alabama, 1984.
> <SUBSTANCE_URL> (9)
https://ir.ua.edu/handle/123456789/6347
$$$$
RDKit 2D
14 13 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6962 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9462 5.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6962 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4462 5.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
9 13 1 0
13 14 1 0
M END
> <DATASOURCE_REGID> (10)
UALIB-387
> <SMILES_RDKIT_2019.09.2> (10)
COC(=O)C(C)CCC(C)(OC)OC
> <INCHI_1.05_RDKIT_2019.09.2> (10)
InChI=1S/C10H20O4/c1-8(9(11)12-3)6-7-10(2,13-4)14-5/h8H,6-7H2,1-5H3
> <SUBSTANCE_SYNONYM> (10)
Methyl 5,5-dimethoxy-2-methylhexanoate
> <SUBSTANCE_COMMENT> (10)
Muse, D.E. Approaches to the synthesis of qinghaosu. M.S. Thesis, The University of Alabama, 1984.
> <SUBSTANCE_URL> (10)
https://ir.ua.edu/handle/123456789/6347
$$$$
RDKit 2D
36 34 0 0 0 0 0 0 0 0999 V2000
-2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -1.2990 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-2.2500 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2010 3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2010 4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7990 1.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0981 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 13.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 13.2942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 11.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 10.6962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 10.6962 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
-2.2500 9.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 12.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 10.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 11.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 13.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 10.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 9.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 8.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 6.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5490 8.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8481 8.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9510 7.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9510 5.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
5 8 1 0
3 9 2 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
13 17 1 0
17 18 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
23 25 1 0
23 26 1 0
21 27 2 0
27 28 1 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
31 35 1 0
35 36 1 0
M END
> <DATASOURCE_REGID> (11)
UALIB-388
> <SMILES_RDKIT_2019.09.2> (11)
CO/C(O[Si](C)(C)C)=C(/C)CCC(C)(OC)OC.CO/C(O[Si](C)(C)C)=C(\C)CCC(C)(OC)OC
> <INCHI_1.05_RDKIT_2019.09.2> (11)
InChI=1S/2C13H28O4Si/c2*1-11(9-10-13(2,15-4)16-5)12(14-3)17-18(6,7)8/h2*9-10H2,1-8H3/b12-11+;12-11-
> <SUBSTANCE_SYNONYM> (11)
1,5,5-Trimethoxy-2-methyl-1-trimethylsiyloxyhex-l-ene
> <SUBSTANCE_COMMENT> (11)
Muse, D.E. Approaches to the synthesis of qinghaosu. M.S. Thesis, The University of Alabama, 1984.
> <SUBSTANCE_URL> (11)
https://ir.ua.edu/handle/123456789/6347
$$$$
RDKit 2D
19 18 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1471 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6471 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1471 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6471 -0.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1471 0.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4462 1.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1471 -2.0490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4462 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4952 3.7500 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
5.7452 5.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2452 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
8 12 1 0
12 13 1 0
5 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
16 19 1 0
M END
> <DATASOURCE_REGID> (12)
UALIB-389
> <SMILES_RDKIT_2019.09.2> (12)
COC(=O)C(C)(CC(C)(OC)OC)OO[Si](C)(C)C
> <INCHI_1.05_RDKIT_2019.09.2> (12)
InChI=1S/C12H26O6Si/c1-11(10(13)14-3,17-18-19(6,7)8)9-12(2,15-4)16-5/h9H2,1-8H3
> <SUBSTANCE_SYNONYM> (12)
Methyl 5,5-dimethoxy-2-methyl-2-trimethylsilylperoxy hexanoate
> <SUBSTANCE_COMMENT> (12)
Muse, D.E. Approaches to the synthesis of qinghaosu. M.S. Thesis, The University of Alabama, 1984.
> <SUBSTANCE_URL> (12)
https://ir.ua.edu/handle/123456789/6347
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