(4S,7E,9S)-11-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9-tetramethylundeca-1,7-dien-6-one

C27H44O4SSi — CID 10815029

About (4S,7E,9S)-11-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9-tetramethylundeca-1,7-dien-6-one

(4S,7E,9S)-11-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9-tetramethylundeca-1,7-dien-6-one (PubChem CID 10815029) has the molecular formula C27H44O4SSi and a molecular weight of 492.80 g/mol. Its IUPAC name is (4S,7E,9S)-11-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9-tetramethylundeca-1,7-dien-6-one.

Molecular Properties

• Compound Name: (4S,7E,9S)-11-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9-tetramethylundeca-1,7-dien-6-one
• PubChem CID: 10815029
• Molecular Formula: C27H44O4SSi
• Molecular Weight: 492.80 g/mol
• Exact Mass: 492.27
• IUPAC Name: (4S,7E,9S)-11-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9-tetramethylundeca-1,7-dien-6-one
• SMILES: C=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)/C(C)=C/[C@@H](C)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C27H44O4SSi/c1-11-15-24(31-33(9,10)26(4,5)6)27(7,8)25(28)22(3)20-21(2)18-19-32(29,30)23-16-13-12-14-17-23/h11-14,16-17,20-21,24H,1,15,18-19H2,2-10H3/b22-20+/t21-,24-/m0/s1
• InChIKey: OEGLHJITAYILHT-ZRNLMPLWSA-N
• XLogP: 6.99
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.80
LogP ≤ 5	6.99
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 (4S,7E,9S)-11-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9-tetramethylundeca-1,7-dien-6-one?

The IUPAC name of (4S,7E,9S)-11-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9-tetramethylundeca-1,7-dien-6-one (CID 10815029) is (4S,7E,9S)-11-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9-tetramethylundeca-1,7-dien-6-one.

What is the SMILES notation for (4S,7E,9S)-11-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9-tetramethylundeca-1,7-dien-6-one?

The canonical SMILES for (4S,7E,9S)-11-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9-tetramethylundeca-1,7-dien-6-one is C=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)/C(C)=C/[C@@H](C)CCS(=O)(=O)c1ccccc1.

What is the InChIKey of (4S,7E,9S)-11-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9-tetramethylundeca-1,7-dien-6-one?

The InChIKey is OEGLHJITAYILHT-ZRNLMPLWSA-N. The full InChI is InChI=1S/C27H44O4SSi/c1-11-15-24(31-33(9,10)26(4,5)6)27(7,8)25(28)22(3)20-21(2)18-19-32(29,30)23-16-13-12-14-17-23/h11-14,16-17,20-21,24H,1,15,18-19H2,2-10H3/b22-20+/t21-,24-/m0/s1.

What are the key properties of (4S,7E,9S)-11-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9-tetramethylundeca-1,7-dien-6-one?

(4S,7E,9S)-11-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9-tetramethylundeca-1,7-dien-6-one has a molecular weight of 492.80 g/mol, XLogP of 6.99, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7E,9S)-11-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,9-tetramethylundeca-1,7-dien-6-one is sourced from PubChem (CID 10815029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).