(1S,3aS,4S,7aS)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5-hexahydroinden-1-ol

C42H64O8S2Si2 — CID 139040252

IUPAC(1S,3aS,4S,7aS)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5-hexahydroinden-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC=C[C@@]2(S(=O)(=O)c3ccccc3)[C@@H](O)CC[C@@H]12.CC(C)(C)[Si](C)(C)O[C@H]1CC=C[C@@]2(S(=O)(=O)c3ccccc3)[C@@H](O)CC[C@@H]12
InChIInChI=1S/2C21H32O4SSi/c2*1-20(2,3)27(4,5)25-18-12-9-15-21(17(18)13-14-19(21)22)26(23,24)16-10-7-6-8-11-16/h2*6-11,15,17-19,22H,12-14H2,1-5H3/t2*17-,18-,19-,21-/m00/s1
InChIKeySAALKHJCFDVYEE-CBGPCVIWSA-N
MW817.27 g/mol
LogP8.64
Rot. Bonds8

About (1S,3aS,4S,7aS)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5-hexahydroinden-1-ol

(1S,3aS,4S,7aS)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5-hexahydroinden-1-ol (PubChem CID 139040252) has the molecular formula C42H64O8S2Si2 and a molecular weight of 817.27 g/mol. Its IUPAC name is (1S,3aS,4S,7aS)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5-hexahydroinden-1-ol.

Molecular Properties

Compound Name(1S,3aS,4S,7aS)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5-hexahydroinden-1-ol
PubChem CID139040252
Molecular FormulaC42H64O8S2Si2
Molecular Weight817.27 g/mol
Exact Mass816.36
IUPAC Name(1S,3aS,4S,7aS)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5-hexahydroinden-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC=C[C@@]2(S(=O)(=O)c3ccccc3)[C@@H](O)CC[C@@H]12.CC(C)(C)[Si](C)(C)O[C@H]1CC=C[C@@]2(S(=O)(=O)c3ccccc3)[C@@H](O)CC[C@@H]12
InChIInChI=1S/2C21H32O4SSi/c2*1-20(2,3)27(4,5)25-18-12-9-15-21(17(18)13-14-19(21)22)26(23,24)16-10-7-6-8-11-16/h2*6-11,15,17-19,22H,12-14H2,1-5H3/t2*17-,18-,19-,21-/m00/s1
InChIKeySAALKHJCFDVYEE-CBGPCVIWSA-N
XLogP8.64
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.27
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1S,3aS,4S,7aS)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5-hexahydroinden-1-ol
CID 102294082
(3aR,4R)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,7-octahydroinden-1-ol
CID 101872591

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,4S,7aS)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5-hexahydroinden-1-ol?
The IUPAC name of (1S,3aS,4S,7aS)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5-hexahydroinden-1-ol (CID 139040252) is (1S,3aS,4S,7aS)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5-hexahydroinden-1-ol.
What is the SMILES notation for (1S,3aS,4S,7aS)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5-hexahydroinden-1-ol?
The canonical SMILES for (1S,3aS,4S,7aS)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5-hexahydroinden-1-ol is CC(C)(C)[Si](C)(C)O[C@H]1CC=C[C@@]2(S(=O)(=O)c3ccccc3)[C@@H](O)CC[C@@H]12.CC(C)(C)[Si](C)(C)O[C@H]1CC=C[C@@]2(S(=O)(=O)c3ccccc3)[C@@H](O)CC[C@@H]12.
What is the InChIKey of (1S,3aS,4S,7aS)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5-hexahydroinden-1-ol?
The InChIKey is SAALKHJCFDVYEE-CBGPCVIWSA-N. The full InChI is InChI=1S/2C21H32O4SSi/c2*1-20(2,3)27(4,5)25-18-12-9-15-21(17(18)13-14-19(21)22)26(23,24)16-10-7-6-8-11-16/h2*6-11,15,17-19,22H,12-14H2,1-5H3/t2*17-,18-,19-,21-/m00/s1.
What are the key properties of (1S,3aS,4S,7aS)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5-hexahydroinden-1-ol?
(1S,3aS,4S,7aS)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5-hexahydroinden-1-ol has a molecular weight of 817.27 g/mol, XLogP of 8.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,4S,7aS)-7a-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5-hexahydroinden-1-ol is sourced from PubChem (CID 139040252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).