(6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-(benzenesulfonyl)-2-methylheptan-2-ol

C30H52O4SSi — CID 11785983

IUPAC(6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-(benzenesulfonyl)-2-methylheptan-2-ol
SMILESCC(C)(O)CCC[C@@H](CS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C30H52O4SSi/c1-28(2,3)36(7,8)34-27-17-13-21-30(6)25(18-19-26(27)30)23(14-12-20-29(4,5)31)22-35(32,33)24-15-10-9-11-16-24/h9-11,15-16,23,25-27,31H,12-14,17-22H2,1-8H3/t23-,25+,26-,27-,30+/m0/s1
InChIKeyWWGMPELGMOAGBV-WICQSXRISA-N
MW536.90 g/mol
LogP7.62
Rot. Bonds10

About (6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-(benzenesulfonyl)-2-methylheptan-2-ol

(6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-(benzenesulfonyl)-2-methylheptan-2-ol (PubChem CID 11785983) has the molecular formula C30H52O4SSi and a molecular weight of 536.90 g/mol. Its IUPAC name is (6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-(benzenesulfonyl)-2-methylheptan-2-ol.

Molecular Properties

Compound Name(6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-(benzenesulfonyl)-2-methylheptan-2-ol
PubChem CID11785983
Molecular FormulaC30H52O4SSi
Molecular Weight536.90 g/mol
Exact Mass536.34
IUPAC Name(6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-(benzenesulfonyl)-2-methylheptan-2-ol
SMILESCC(C)(O)CCC[C@@H](CS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C30H52O4SSi/c1-28(2,3)36(7,8)34-27-17-13-21-30(6)25(18-19-26(27)30)23(14-12-20-29(4,5)31)22-35(32,33)24-15-10-9-11-16-24/h9-11,15-16,23,25-27,31H,12-14,17-22H2,1-8H3/t23-,25+,26-,27-,30+/m0/s1
InChIKeyWWGMPELGMOAGBV-WICQSXRISA-N
XLogP7.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.90
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-(benzenesulfonyl)-2-methylheptan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-(benzenesulfonyl)-2-methylheptan-2-ol?
The IUPAC name of (6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-(benzenesulfonyl)-2-methylheptan-2-ol (CID 11785983) is (6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-(benzenesulfonyl)-2-methylheptan-2-ol.
What is the SMILES notation for (6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-(benzenesulfonyl)-2-methylheptan-2-ol?
The canonical SMILES for (6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-(benzenesulfonyl)-2-methylheptan-2-ol is CC(C)(O)CCC[C@@H](CS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.
What is the InChIKey of (6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-(benzenesulfonyl)-2-methylheptan-2-ol?
The InChIKey is WWGMPELGMOAGBV-WICQSXRISA-N. The full InChI is InChI=1S/C30H52O4SSi/c1-28(2,3)36(7,8)34-27-17-13-21-30(6)25(18-19-26(27)30)23(14-12-20-29(4,5)31)22-35(32,33)24-15-10-9-11-16-24/h9-11,15-16,23,25-27,31H,12-14,17-22H2,1-8H3/t23-,25+,26-,27-,30+/m0/s1.
What are the key properties of (6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-(benzenesulfonyl)-2-methylheptan-2-ol?
(6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-(benzenesulfonyl)-2-methylheptan-2-ol has a molecular weight of 536.90 g/mol, XLogP of 7.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-7-(benzenesulfonyl)-2-methylheptan-2-ol is sourced from PubChem (CID 11785983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).