2-[[(7E,11S,12R)-10-(benzenesulfonyl)-4,8,11,12-tetramethyl-15-methylidene-2-bicyclo[9.3.1]pentadeca-1(14),3,7-trienyl]oxymethoxy]ethyl-trimethylsilane

C32H48O4SSi — CID 133083315

About 2-[[(7E,11S,12R)-10-(benzenesulfonyl)-4,8,11,12-tetramethyl-15-methylidene-2-bicyclo[9.3.1]pentadeca-1(14),3,7-trienyl]oxymethoxy]ethyl-trimethylsilane

2-[[(7E,11S,12R)-10-(benzenesulfonyl)-4,8,11,12-tetramethyl-15-methylidene-2-bicyclo[9.3.1]pentadeca-1(14),3,7-trienyl]oxymethoxy]ethyl-trimethylsilane (PubChem CID 133083315) has the molecular formula C32H48O4SSi and a molecular weight of 556.89 g/mol. Its IUPAC name is 2-[[(7E,11S,12R)-10-(benzenesulfonyl)-4,8,11,12-tetramethyl-15-methylidene-2-bicyclo[9.3.1]pentadeca-1(14),3,7-trienyl]oxymethoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[[(7E,11S,12R)-10-(benzenesulfonyl)-4,8,11,12-tetramethyl-15-methylidene-2-bicyclo[9.3.1]pentadeca-1(14),3,7-trienyl]oxymethoxy]ethyl-trimethylsilane
• PubChem CID: 133083315
• Molecular Formula: C32H48O4SSi
• Molecular Weight: 556.89 g/mol
• Exact Mass: 556.30
• IUPAC Name: 2-[[(7E,11S,12R)-10-(benzenesulfonyl)-4,8,11,12-tetramethyl-15-methylidene-2-bicyclo[9.3.1]pentadeca-1(14),3,7-trienyl]oxymethoxy]ethyl-trimethylsilane
• SMILES: C=C1C2=CC[C@@H](C)[C@]1(C)C(S(=O)(=O)c1ccccc1)C/C(C)=C/CCC(C)=CC2OCOCC[Si](C)(C)C
• InChI: InChI=1S/C32H48O4SSi/c1-24-13-12-14-25(2)22-31(37(33,34)28-15-10-9-11-16-28)32(5)26(3)17-18-29(27(32)4)30(21-24)36-23-35-19-20-38(6,7)8/h9-11,14-16,18,21,26,30-31H,4,12-13,17,19-20,22-23H2,1-3,5-8H3/b24-21?,25-14+/t26-,30?,31?,32+/m1/s1
• InChIKey: HWSLWIIHGKDDER-DRGRJCBHSA-N
• XLogP: 8.13
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.89
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(7E,11S,12R)-10-(benzenesulfonyl)-4,8,11,12-tetramethyl-15-methylidene-2-bicyclo[9.3.1]pentadeca-1(14),3,7-trienyl]oxymethoxy]ethyl-trimethylsilane?

The IUPAC name of 2-[[(7E,11S,12R)-10-(benzenesulfonyl)-4,8,11,12-tetramethyl-15-methylidene-2-bicyclo[9.3.1]pentadeca-1(14),3,7-trienyl]oxymethoxy]ethyl-trimethylsilane (CID 133083315) is 2-[[(7E,11S,12R)-10-(benzenesulfonyl)-4,8,11,12-tetramethyl-15-methylidene-2-bicyclo[9.3.1]pentadeca-1(14),3,7-trienyl]oxymethoxy]ethyl-trimethylsilane.

What is the SMILES notation for 2-[[(7E,11S,12R)-10-(benzenesulfonyl)-4,8,11,12-tetramethyl-15-methylidene-2-bicyclo[9.3.1]pentadeca-1(14),3,7-trienyl]oxymethoxy]ethyl-trimethylsilane?

The canonical SMILES for 2-[[(7E,11S,12R)-10-(benzenesulfonyl)-4,8,11,12-tetramethyl-15-methylidene-2-bicyclo[9.3.1]pentadeca-1(14),3,7-trienyl]oxymethoxy]ethyl-trimethylsilane is C=C1C2=CC[C@@H](C)[C@]1(C)C(S(=O)(=O)c1ccccc1)C/C(C)=C/CCC(C)=CC2OCOCC[Si](C)(C)C.

What is the InChIKey of 2-[[(7E,11S,12R)-10-(benzenesulfonyl)-4,8,11,12-tetramethyl-15-methylidene-2-bicyclo[9.3.1]pentadeca-1(14),3,7-trienyl]oxymethoxy]ethyl-trimethylsilane?

The InChIKey is HWSLWIIHGKDDER-DRGRJCBHSA-N. The full InChI is InChI=1S/C32H48O4SSi/c1-24-13-12-14-25(2)22-31(37(33,34)28-15-10-9-11-16-28)32(5)26(3)17-18-29(27(32)4)30(21-24)36-23-35-19-20-38(6,7)8/h9-11,14-16,18,21,26,30-31H,4,12-13,17,19-20,22-23H2,1-3,5-8H3/b24-21?,25-14+/t26-,30?,31?,32+/m1/s1.

What are the key properties of 2-[[(7E,11S,12R)-10-(benzenesulfonyl)-4,8,11,12-tetramethyl-15-methylidene-2-bicyclo[9.3.1]pentadeca-1(14),3,7-trienyl]oxymethoxy]ethyl-trimethylsilane?

2-[[(7E,11S,12R)-10-(benzenesulfonyl)-4,8,11,12-tetramethyl-15-methylidene-2-bicyclo[9.3.1]pentadeca-1(14),3,7-trienyl]oxymethoxy]ethyl-trimethylsilane has a molecular weight of 556.89 g/mol, XLogP of 8.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(7E,11S,12R)-10-(benzenesulfonyl)-4,8,11,12-tetramethyl-15-methylidene-2-bicyclo[9.3.1]pentadeca-1(14),3,7-trienyl]oxymethoxy]ethyl-trimethylsilane is sourced from PubChem (CID 133083315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).