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

C27H40O4SSi — CID 177463818

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

(4aR,5S,8R,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one (PubChem CID 177463818) has the molecular formula C27H40O4SSi and a molecular weight of 488.77 g/mol. Its IUPAC name is (4aR,5S,8R,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one.

Molecular Properties

• Compound Name: (4aR,5S,8R,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one
• PubChem CID: 177463818
• Molecular Formula: C27H40O4SSi
• Molecular Weight: 488.77 g/mol
• Exact Mass: 488.24
• IUPAC Name: (4aR,5S,8R,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one
• SMILES: CC1(C)C[C@H](S(=O)(=O)c2ccccc2)[C@@H]2CC(=O)C=C[C@]2(C)C=C[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H40O4SSi/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/h9-17,22-24H,18-19H2,1-8H3/t22-,23-,24+,27+/m0/s1
• InChIKey: XDFHGIVYRYRXPV-QRXMYIDTSA-N
• XLogP: 6.36
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.77
LogP ≤ 5	6.36
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'}

Frequently Asked Questions

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

The IUPAC name of (4aR,5S,8R,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one (CID 177463818) is (4aR,5S,8R,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one.

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

The canonical SMILES for (4aR,5S,8R,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one is CC1(C)C[C@H](S(=O)(=O)c2ccccc2)[C@@H]2CC(=O)C=C[C@]2(C)C=C[C@H]1O[Si](C)(C)C(C)(C)C.

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

The InChIKey is XDFHGIVYRYRXPV-QRXMYIDTSA-N. The full InChI is InChI=1S/C27H40O4SSi/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/h9-17,22-24H,18-19H2,1-8H3/t22-,23-,24+,27+/m0/s1.

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

(4aR,5S,8R,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one has a molecular weight of 488.77 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5S,8R,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one is sourced from PubChem (CID 177463818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).