6-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloctan-2-ol;(3R)-3-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3,7-dimethyloctane-1,7-diol;3-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3,7-dimethyloctane-1,7-diol;ethyl 5-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-[tert-butyl(dimethyl)silyl]oxy-5-methylheptanoate;sulfane

C116H236O13SSi6 — CID 161485324

IUPAC6-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloctan-2-ol;(3R)-3-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3,7-dimethyloctane-1,7-diol;3-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3,7-dimethyloctane-1,7-diol;ethyl 5-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-[tert-butyl(dimethyl)silyl]oxy-5-methylheptanoate;sulfane
SMILESCC(C)(O)CCCC(C)(CCO)C1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]21C.CC(C)(O)CCCC(C)(CCO[Si](C)(C)C(C)(C)C)C1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]21C.CC(C)(O)CCC[C@](C)(CCO)C1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]21C.CCOC(=O)CCCC(C)(CCO[Si](C)(C)C(C)(C)C)C1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]21C.S
InChIInChI=1S/C32H64O4Si2.C32H66O3Si2.2C26H52O3Si.H2S/c1-14-34-28(33)18-16-21-31(8,23-24-35-37(10,11)29(2,3)4)27-20-19-25-26(17-15-22-32(25,27)9)36-38(12,13)30(5,6)7;1-28(2,3)36(11,12)34-24-23-31(9,21-16-20-30(7,8)33)27-19-18-25-26(17-15-22-32(25,27)10)35-37(13,14)29(4,5)6;2*1-23(2,3)30(8,9)29-21-12-10-17-26(7)20(21)13-14-22(26)25(6,18-19-27)16-11-15-24(4,5)28;/h25-27H,14-24H2,1-13H3;25-27,33H,15-24H2,1-14H3;2*20-22,27-28H,10-19H2,1-9H3;1H2/t2*25?,26-,27?,31?,32-;20?,21-,22?,25?,26-;20?,21-,22?,25+,26-;/m0000./s1
InChIKeyWEXCVQVGUHUJSZ-IZFGEXBJSA-N
MW2039.73 g/mol
LogP33.66
Rot. Bonds41

About 6-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloctan-2-ol;(3R)-3-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3,7-dimethyloctane-1,7-diol;3-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3,7-dimethyloctane-1,7-diol;ethyl 5-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-[tert-butyl(dimethyl)silyl]oxy-5-methylheptanoate;sulfane

6-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloctan-2-ol;(3R)-3-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3,7-dimethyloctane-1,7-diol;3-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3,7-dimethyloctane-1,7-diol;ethyl 5-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-[tert-butyl(dimethyl)silyl]oxy-5-methylheptanoate;sulfane (PubChem CID 161485324) has the molecular formula C116H236O13SSi6 and a molecular weight of 2039.73 g/mol. Its IUPAC name is 6-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloctan-2-ol;(3R)-3-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3,7-dimethyloctane-1,7-diol;3-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3,7-dimethyloctane-1,7-diol;ethyl 5-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-[tert-butyl(dimethyl)silyl]oxy-5-methylheptanoate;sulfane.

Molecular Properties

Compound Name6-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloctan-2-ol;(3R)-3-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3,7-dimethyloctane-1,7-diol;3-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3,7-dimethyloctane-1,7-diol;ethyl 5-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-[tert-butyl(dimethyl)silyl]oxy-5-methylheptanoate;sulfane
PubChem CID161485324
Molecular FormulaC116H236O13SSi6
Molecular Weight2039.73 g/mol
Exact Mass2037.61
IUPAC Name6-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloctan-2-ol;(3R)-3-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3,7-dimethyloctane-1,7-diol;3-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3,7-dimethyloctane-1,7-diol;ethyl 5-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-[tert-butyl(dimethyl)silyl]oxy-5-methylheptanoate;sulfane
SMILESCC(C)(O)CCCC(C)(CCO)C1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]21C.CC(C)(O)CCCC(C)(CCO[Si](C)(C)C(C)(C)C)C1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]21C.CC(C)(O)CCC[C@](C)(CCO)C1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]21C.CCOC(=O)CCCC(C)(CCO[Si](C)(C)C(C)(C)C)C1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]21C.S
InChIInChI=1S/C32H64O4Si2.C32H66O3Si2.2C26H52O3Si.H2S/c1-14-34-28(33)18-16-21-31(8,23-24-35-37(10,11)29(2,3)4)27-20-19-25-26(17-15-22-32(25,27)9)36-38(12,13)30(5,6)7;1-28(2,3)36(11,12)34-24-23-31(9,21-16-20-30(7,8)33)27-19-18-25-26(17-15-22-32(25,27)10)35-37(13,14)29(4,5)6;2*1-23(2,3)30(8,9)29-21-12-10-17-26(7)20(21)13-14-22(26)25(6,18-19-27)16-11-15-24(4,5)28;/h25-27H,14-24H2,1-13H3;25-27,33H,15-24H2,1-14H3;2*20-22,27-28H,10-19H2,1-9H3;1H2/t2*25?,26-,27?,31?,32-;20?,21-,22?,25?,26-;20?,21-,22?,25+,26-;/m0000./s1
InChIKeyWEXCVQVGUHUJSZ-IZFGEXBJSA-N
XLogP33.66
TPSA182.83 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds41
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002039.73
LogP ≤ 533.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloctan-2-ol;(3R)-3-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3,7-dimethyloctane-1,7-diol;3-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3,7-dimethyloctane-1,7-diol;ethyl 5-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-[tert-butyl(dimethyl)silyl]oxy-5-methylheptanoate;sulfane with MolForge

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Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloctan-2-ol;(3R)-3-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3,7-dimethyloctane-1,7-diol;3-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3,7-dimethyloctane-1,7-diol;ethyl 5-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-[tert-butyl(dimethyl)silyl]oxy-5-methylheptanoate;sulfane?
The IUPAC name of 6-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloctan-2-ol;(3R)-3-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3,7-dimethyloctane-1,7-diol;3-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3,7-dimethyloctane-1,7-diol;ethyl 5-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-[tert-butyl(dimethyl)silyl]oxy-5-methylheptanoate;sulfane (CID 161485324) is 6-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloctan-2-ol;(3R)-3-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3,7-dimethyloctane-1,7-diol;3-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3,7-dimethyloctane-1,7-diol;ethyl 5-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-[tert-butyl(dimethyl)silyl]oxy-5-methylheptanoate;sulfane.
What is the SMILES notation for 6-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloctan-2-ol;(3R)-3-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3,7-dimethyloctane-1,7-diol;3-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3,7-dimethyloctane-1,7-diol;ethyl 5-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-[tert-butyl(dimethyl)silyl]oxy-5-methylheptanoate;sulfane?
The canonical SMILES for 6-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloctan-2-ol;(3R)-3-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3,7-dimethyloctane-1,7-diol;3-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3,7-dimethyloctane-1,7-diol;ethyl 5-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-[tert-butyl(dimethyl)silyl]oxy-5-methylheptanoate;sulfane is CC(C)(O)CCCC(C)(CCO)C1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]21C.CC(C)(O)CCCC(C)(CCO[Si](C)(C)C(C)(C)C)C1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]21C.CC(C)(O)CCC[C@](C)(CCO)C1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]21C.CCOC(=O)CCCC(C)(CCO[Si](C)(C)C(C)(C)C)C1CCC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]21C.S.
What is the InChIKey of 6-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloctan-2-ol;(3R)-3-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3,7-dimethyloctane-1,7-diol;3-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3,7-dimethyloctane-1,7-diol;ethyl 5-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-[tert-butyl(dimethyl)silyl]oxy-5-methylheptanoate;sulfane?
The InChIKey is WEXCVQVGUHUJSZ-IZFGEXBJSA-N. The full InChI is InChI=1S/C32H64O4Si2.C32H66O3Si2.2C26H52O3Si.H2S/c1-14-34-28(33)18-16-21-31(8,23-24-35-37(10,11)29(2,3)4)27-20-19-25-26(17-15-22-32(25,27)9)36-38(12,13)30(5,6)7;1-28(2,3)36(11,12)34-24-23-31(9,21-16-20-30(7,8)33)27-19-18-25-26(17-15-22-32(25,27)10)35-37(13,14)29(4,5)6;2*1-23(2,3)30(8,9)29-21-12-10-17-26(7)20(21)13-14-22(26)25(6,18-19-27)16-11-15-24(4,5)28;/h25-27H,14-24H2,1-13H3;25-27,33H,15-24H2,1-14H3;2*20-22,27-28H,10-19H2,1-9H3;1H2/t2*25?,26-,27?,31?,32-;20?,21-,22?,25?,26-;20?,21-,22?,25+,26-;/m0000./s1.
What are the key properties of 6-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloctan-2-ol;(3R)-3-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3,7-dimethyloctane-1,7-diol;3-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3,7-dimethyloctane-1,7-diol;ethyl 5-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-[tert-butyl(dimethyl)silyl]oxy-5-methylheptanoate;sulfane?
6-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloctan-2-ol;(3R)-3-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3,7-dimethyloctane-1,7-diol;3-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3,7-dimethyloctane-1,7-diol;ethyl 5-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-[tert-butyl(dimethyl)silyl]oxy-5-methylheptanoate;sulfane has a molecular weight of 2039.73 g/mol, XLogP of 33.66, 41 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyloctan-2-ol;(3R)-3-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3,7-dimethyloctane-1,7-diol;3-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3,7-dimethyloctane-1,7-diol;ethyl 5-[(4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-[tert-butyl(dimethyl)silyl]oxy-5-methylheptanoate;sulfane is sourced from PubChem (CID 161485324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).