4-[(Z)-6-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhex-1-enyl]-4-methylcyclohexa-2,5-dien-1-one

C27H40O4SSi — CID 11102994

About 4-[(Z)-6-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhex-1-enyl]-4-methylcyclohexa-2,5-dien-1-one

4-[(Z)-6-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhex-1-enyl]-4-methylcyclohexa-2,5-dien-1-one (PubChem CID 11102994) has the molecular formula C27H40O4SSi and a molecular weight of 488.77 g/mol. Its IUPAC name is 4-[(Z)-6-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhex-1-enyl]-4-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

• Compound Name: 4-[(Z)-6-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhex-1-enyl]-4-methylcyclohexa-2,5-dien-1-one
• PubChem CID: 11102994
• Molecular Formula: C27H40O4SSi
• Molecular Weight: 488.77 g/mol
• Exact Mass: 488.24
• IUPAC Name: 4-[(Z)-6-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhex-1-enyl]-4-methylcyclohexa-2,5-dien-1-one
• SMILES: CC1(/C=C\C(O[Si](C)(C)C(C)(C)C)C(C)(C)CCS(=O)(=O)c2ccccc2)C=CC(=O)C=C1
• InChI: InChI=1S/C27H40O4SSi/c1-25(2,3)33(7,8)31-24(16-19-27(6)17-14-22(28)15-18-27)26(4,5)20-21-32(29,30)23-12-10-9-11-13-23/h9-19,24H,20-21H2,1-8H3/b19-16-
• InChIKey: NXFKAKVPFVCCID-MNDPQUGUSA-N
• XLogP: 6.52
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.77
LogP ≤ 5	6.52
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'}

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-6-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhex-1-enyl]-4-methylcyclohexa-2,5-dien-1-one?

The IUPAC name of 4-[(Z)-6-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhex-1-enyl]-4-methylcyclohexa-2,5-dien-1-one (CID 11102994) is 4-[(Z)-6-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhex-1-enyl]-4-methylcyclohexa-2,5-dien-1-one.

What is the SMILES notation for 4-[(Z)-6-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhex-1-enyl]-4-methylcyclohexa-2,5-dien-1-one?

The canonical SMILES for 4-[(Z)-6-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhex-1-enyl]-4-methylcyclohexa-2,5-dien-1-one is CC1(/C=C\C(O[Si](C)(C)C(C)(C)C)C(C)(C)CCS(=O)(=O)c2ccccc2)C=CC(=O)C=C1.

What is the InChIKey of 4-[(Z)-6-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhex-1-enyl]-4-methylcyclohexa-2,5-dien-1-one?

The InChIKey is NXFKAKVPFVCCID-MNDPQUGUSA-N. The full InChI is InChI=1S/C27H40O4SSi/c1-25(2,3)33(7,8)31-24(16-19-27(6)17-14-22(28)15-18-27)26(4,5)20-21-32(29,30)23-12-10-9-11-13-23/h9-19,24H,20-21H2,1-8H3/b19-16-.

What are the key properties of 4-[(Z)-6-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhex-1-enyl]-4-methylcyclohexa-2,5-dien-1-one?

4-[(Z)-6-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhex-1-enyl]-4-methylcyclohexa-2,5-dien-1-one has a molecular weight of 488.77 g/mol, XLogP of 6.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-6-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhex-1-enyl]-4-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 11102994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).