(E,3S,8S)-4-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-3,7,8-trimethyl-10-phenylmethoxydec-6-en-5-one

C42H52O5SSi — CID 11767665

About (E,3S,8S)-4-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-3,7,8-trimethyl-10-phenylmethoxydec-6-en-5-one

(E,3S,8S)-4-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-3,7,8-trimethyl-10-phenylmethoxydec-6-en-5-one (PubChem CID 11767665) has the molecular formula C42H52O5SSi and a molecular weight of 697.03 g/mol. Its IUPAC name is (E,3S,8S)-4-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-3,7,8-trimethyl-10-phenylmethoxydec-6-en-5-one.

Molecular Properties

• Compound Name: (E,3S,8S)-4-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-3,7,8-trimethyl-10-phenylmethoxydec-6-en-5-one
• PubChem CID: 11767665
• Molecular Formula: C42H52O5SSi
• Molecular Weight: 697.03 g/mol
• Exact Mass: 696.33
• IUPAC Name: (E,3S,8S)-4-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-3,7,8-trimethyl-10-phenylmethoxydec-6-en-5-one
• SMILES: C/C(=C\C(=O)C([C@@H](C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccccc1)[C@@H](C)CCOCc1ccccc1
• InChI: InChI=1S/C42H52O5SSi/c1-33(27-29-46-32-36-19-11-7-12-20-36)35(3)31-40(43)41(48(44,45)37-21-13-8-14-22-37)34(2)28-30-47-49(42(4,5)6,38-23-15-9-16-24-38)39-25-17-10-18-26-39/h7-26,31,33-34,41H,27-30,32H2,1-6H3/b35-31+/t33-,34-,41?/m0/s1
• InChIKey: DYHSVRXRRHHUIH-XDVKCCGASA-N
• XLogP: 8.19
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.03
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,3S,8S)-4-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-3,7,8-trimethyl-10-phenylmethoxydec-6-en-5-one?

The IUPAC name of (E,3S,8S)-4-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-3,7,8-trimethyl-10-phenylmethoxydec-6-en-5-one (CID 11767665) is (E,3S,8S)-4-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-3,7,8-trimethyl-10-phenylmethoxydec-6-en-5-one.

What is the SMILES notation for (E,3S,8S)-4-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-3,7,8-trimethyl-10-phenylmethoxydec-6-en-5-one?

The canonical SMILES for (E,3S,8S)-4-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-3,7,8-trimethyl-10-phenylmethoxydec-6-en-5-one is C/C(=C\C(=O)C([C@@H](C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccccc1)[C@@H](C)CCOCc1ccccc1.

What is the InChIKey of (E,3S,8S)-4-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-3,7,8-trimethyl-10-phenylmethoxydec-6-en-5-one?

The InChIKey is DYHSVRXRRHHUIH-XDVKCCGASA-N. The full InChI is InChI=1S/C42H52O5SSi/c1-33(27-29-46-32-36-19-11-7-12-20-36)35(3)31-40(43)41(48(44,45)37-21-13-8-14-22-37)34(2)28-30-47-49(42(4,5)6,38-23-15-9-16-24-38)39-25-17-10-18-26-39/h7-26,31,33-34,41H,27-30,32H2,1-6H3/b35-31+/t33-,34-,41?/m0/s1.

What are the key properties of (E,3S,8S)-4-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-3,7,8-trimethyl-10-phenylmethoxydec-6-en-5-one?

(E,3S,8S)-4-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-3,7,8-trimethyl-10-phenylmethoxydec-6-en-5-one has a molecular weight of 697.03 g/mol, XLogP of 8.19, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3S,8S)-4-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-3,7,8-trimethyl-10-phenylmethoxydec-6-en-5-one is sourced from PubChem (CID 11767665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).