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

C29H44O5SSi — CID 177457943

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

(4R,4aS,5R,8S,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one (PubChem CID 177457943) has the molecular formula C29H44O5SSi and a molecular weight of 532.82 g/mol. Its IUPAC name is (4R,4aS,5R,8S,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one.

Molecular Properties

• Compound Name: (4R,4aS,5R,8S,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one
• PubChem CID: 177457943
• Molecular Formula: C29H44O5SSi
• Molecular Weight: 532.82 g/mol
• Exact Mass: 532.27
• IUPAC Name: (4R,4aS,5R,8S,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one
• SMILES: COC[C@@H]1C(=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/C29H44O5SSi/c1-27(2,3)36(8,9)34-25-16-18-29(6)17-15-23(30)22(20-33-7)26(29)24(19-28(25,4)5)35(31,32)21-13-11-10-12-14-21/h10-18,22,24-26H,19-20H2,1-9H3/t22-,24-,25+,26-,29+/m1/s1
• InChIKey: MOVWXYLWWMSLDO-VMQCTCBBSA-N
• XLogP: 6.23
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.82
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (4R,4aS,5R,8S,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one (CID 177457943) is (4R,4aS,5R,8S,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one.

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

The canonical SMILES for (4R,4aS,5R,8S,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one is COC[C@@H]1C(=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 (4R,4aS,5R,8S,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one?

The InChIKey is MOVWXYLWWMSLDO-VMQCTCBBSA-N. The full InChI is InChI=1S/C29H44O5SSi/c1-27(2,3)36(8,9)34-25-16-18-29(6)17-15-23(30)22(20-33-7)26(29)24(19-28(25,4)5)35(31,32)21-13-11-10-12-14-21/h10-18,22,24-26H,19-20H2,1-9H3/t22-,24-,25+,26-,29+/m1/s1.

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

(4R,4aS,5R,8S,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one has a molecular weight of 532.82 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,5R,8S,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethyl)-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one is sourced from PubChem (CID 177457943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).