(3R,4aS,5R,8S,9Z,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-3,4,4a,5,6,8-hexahydrobenzo[8]annulen-3-ol

C27H42O4SSi — CID 10814952

About (3R,4aS,5R,8S,9Z,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-3,4,4a,5,6,8-hexahydrobenzo[8]annulen-3-ol

(3R,4aS,5R,8S,9Z,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-3,4,4a,5,6,8-hexahydrobenzo[8]annulen-3-ol (PubChem CID 10814952) has the molecular formula C27H42O4SSi and a molecular weight of 490.78 g/mol. Its IUPAC name is (3R,4aS,5R,8S,9Z,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-3,4,4a,5,6,8-hexahydrobenzo[8]annulen-3-ol.

Molecular Properties

• Compound Name: (3R,4aS,5R,8S,9Z,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-3,4,4a,5,6,8-hexahydrobenzo[8]annulen-3-ol
• PubChem CID: 10814952
• Molecular Formula: C27H42O4SSi
• Molecular Weight: 490.78 g/mol
• Exact Mass: 490.26
• IUPAC Name: (3R,4aS,5R,8S,9Z,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-3,4,4a,5,6,8-hexahydrobenzo[8]annulen-3-ol
• SMILES: CC1(C)C[C@@H](S(=O)(=O)c2ccccc2)[C@H]2C[C@@H](O)C=C[C@@]2(C)/C=C\[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H42O4SSi/c1-25(2,3)33(7,8)31-24-15-17-27(6)16-14-20(28)18-22(27)23(19-26(24,4)5)32(29,30)21-12-10-9-11-13-21/h9-17,20,22-24,28H,18-19H2,1-8H3/b17-15-/t20-,22+,23+,24-,27-/m0/s1
• InChIKey: FKLKQFGWVRCRBT-JVUGUDQASA-N
• XLogP: 6.15
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.78
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4aS,5R,8S,9Z,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-3,4,4a,5,6,8-hexahydrobenzo[8]annulen-3-ol?

The IUPAC name of (3R,4aS,5R,8S,9Z,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-3,4,4a,5,6,8-hexahydrobenzo[8]annulen-3-ol (CID 10814952) is (3R,4aS,5R,8S,9Z,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-3,4,4a,5,6,8-hexahydrobenzo[8]annulen-3-ol.

What is the SMILES notation for (3R,4aS,5R,8S,9Z,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-3,4,4a,5,6,8-hexahydrobenzo[8]annulen-3-ol?

The canonical SMILES for (3R,4aS,5R,8S,9Z,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-3,4,4a,5,6,8-hexahydrobenzo[8]annulen-3-ol is CC1(C)C[C@@H](S(=O)(=O)c2ccccc2)[C@H]2C[C@@H](O)C=C[C@@]2(C)/C=C\[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (3R,4aS,5R,8S,9Z,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-3,4,4a,5,6,8-hexahydrobenzo[8]annulen-3-ol?

The InChIKey is FKLKQFGWVRCRBT-JVUGUDQASA-N. The full InChI is InChI=1S/C27H42O4SSi/c1-25(2,3)33(7,8)31-24-15-17-27(6)16-14-20(28)18-22(27)23(19-26(24,4)5)32(29,30)21-12-10-9-11-13-21/h9-17,20,22-24,28H,18-19H2,1-8H3/b17-15-/t20-,22+,23+,24-,27-/m0/s1.

What are the key properties of (3R,4aS,5R,8S,9Z,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-3,4,4a,5,6,8-hexahydrobenzo[8]annulen-3-ol?

(3R,4aS,5R,8S,9Z,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-3,4,4a,5,6,8-hexahydrobenzo[8]annulen-3-ol has a molecular weight of 490.78 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4aS,5R,8S,9Z,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-3,4,4a,5,6,8-hexahydrobenzo[8]annulen-3-ol is sourced from PubChem (CID 10814952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).