(4aS,5R,8S,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one

C28H40O4SSi — CID 90795594

About (4aS,5R,8S,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one

(4aS,5R,8S,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one (PubChem CID 90795594) has the molecular formula C28H40O4SSi and a molecular weight of 500.78 g/mol. Its IUPAC name is (4aS,5R,8S,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one.

Molecular Properties

• Compound Name: (4aS,5R,8S,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one
• PubChem CID: 90795594
• Molecular Formula: C28H40O4SSi
• Molecular Weight: 500.78 g/mol
• Exact Mass: 500.24
• IUPAC Name: (4aS,5R,8S,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one
• SMILES: C=C1C(=O)C=C[C@@]2(C)C=C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C[C@@H](S(=O)(=O)c3ccccc3)[C@H]12
• InChI: InChI=1S/C28H40O4SSi/c1-20-22(29)15-17-28(7)18-16-24(32-34(8,9)26(2,3)4)27(5,6)19-23(25(20)28)33(30,31)21-13-11-10-12-14-21/h10-18,23-25H,1,19H2,2-9H3/t23-,24+,25+,28+/m1/s1
• InChIKey: WRIQIVNPRHTRCX-RBOWJBJUSA-N
• XLogP: 6.52
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.78
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4aS,5R,8S,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one (CID 90795594) is (4aS,5R,8S,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one.

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

The canonical SMILES for (4aS,5R,8S,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one is C=C1C(=O)C=C[C@@]2(C)C=C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C[C@@H](S(=O)(=O)c3ccccc3)[C@H]12.

What is the InChIKey of (4aS,5R,8S,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one?

The InChIKey is WRIQIVNPRHTRCX-RBOWJBJUSA-N. The full InChI is InChI=1S/C28H40O4SSi/c1-20-22(29)15-17-28(7)18-16-24(32-34(8,9)26(2,3)4)27(5,6)19-23(25(20)28)33(30,31)21-13-11-10-12-14-21/h10-18,23-25H,1,19H2,2-9H3/t23-,24+,25+,28+/m1/s1.

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

(4aS,5R,8S,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one has a molecular weight of 500.78 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5R,8S,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one is sourced from PubChem (CID 90795594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).