(3E,5S,7E,10S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-10-phenyl-10-triethylsilyloxydeca-3,7-dien-2-one

C34H52O5SSi2 — CID 11072254

About (3E,5S,7E,10S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-10-phenyl-10-triethylsilyloxydeca-3,7-dien-2-one

(3E,5S,7E,10S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-10-phenyl-10-triethylsilyloxydeca-3,7-dien-2-one (PubChem CID 11072254) has the molecular formula C34H52O5SSi2 and a molecular weight of 629.02 g/mol. Its IUPAC name is (3E,5S,7E,10S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-10-phenyl-10-triethylsilyloxydeca-3,7-dien-2-one.

Molecular Properties

• Compound Name: (3E,5S,7E,10S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-10-phenyl-10-triethylsilyloxydeca-3,7-dien-2-one
• PubChem CID: 11072254
• Molecular Formula: C34H52O5SSi2
• Molecular Weight: 629.02 g/mol
• Exact Mass: 628.31
• IUPAC Name: (3E,5S,7E,10S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-10-phenyl-10-triethylsilyloxydeca-3,7-dien-2-one
• SMILES: CC[Si](CC)(CC)O[C@@H](C/C=C(\C[C@@H](/C=C/C(C)=O)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C34H52O5SSi2/c1-10-42(11-2,12-3)39-33(29-19-15-13-16-20-29)26-25-32(40(36,37)31-21-17-14-18-22-31)27-30(24-23-28(4)35)38-41(8,9)34(5,6)7/h13-25,30,33H,10-12,26-27H2,1-9H3/b24-23+,32-25+/t30-,33+/m1/s1
• InChIKey: YHXKELJIPHUTDW-SGAJCINJSA-N
• XLogP: 9.42
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.02
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,5S,7E,10S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-10-phenyl-10-triethylsilyloxydeca-3,7-dien-2-one?

The IUPAC name of (3E,5S,7E,10S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-10-phenyl-10-triethylsilyloxydeca-3,7-dien-2-one (CID 11072254) is (3E,5S,7E,10S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-10-phenyl-10-triethylsilyloxydeca-3,7-dien-2-one.

What is the SMILES notation for (3E,5S,7E,10S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-10-phenyl-10-triethylsilyloxydeca-3,7-dien-2-one?

The canonical SMILES for (3E,5S,7E,10S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-10-phenyl-10-triethylsilyloxydeca-3,7-dien-2-one is CC[Si](CC)(CC)O[C@@H](C/C=C(\C[C@@H](/C=C/C(C)=O)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of (3E,5S,7E,10S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-10-phenyl-10-triethylsilyloxydeca-3,7-dien-2-one?

The InChIKey is YHXKELJIPHUTDW-SGAJCINJSA-N. The full InChI is InChI=1S/C34H52O5SSi2/c1-10-42(11-2,12-3)39-33(29-19-15-13-16-20-29)26-25-32(40(36,37)31-21-17-14-18-22-31)27-30(24-23-28(4)35)38-41(8,9)34(5,6)7/h13-25,30,33H,10-12,26-27H2,1-9H3/b24-23+,32-25+/t30-,33+/m1/s1.

What are the key properties of (3E,5S,7E,10S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-10-phenyl-10-triethylsilyloxydeca-3,7-dien-2-one?

(3E,5S,7E,10S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-10-phenyl-10-triethylsilyloxydeca-3,7-dien-2-one has a molecular weight of 629.02 g/mol, XLogP of 9.42, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5S,7E,10S)-7-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-10-phenyl-10-triethylsilyloxydeca-3,7-dien-2-one is sourced from PubChem (CID 11072254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).