2-(benzenesulfonyl)-1-[2-[(3E)-hexa-3,5-dienyl]-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanol

C23H34O4SSi — CID 10025953

About 2-(benzenesulfonyl)-1-[2-[(3E)-hexa-3,5-dienyl]-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanol

2-(benzenesulfonyl)-1-[2-[(3E)-hexa-3,5-dienyl]-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanol (PubChem CID 10025953) has the molecular formula C23H34O4SSi and a molecular weight of 434.67 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-[2-[(3E)-hexa-3,5-dienyl]-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-(benzenesulfonyl)-1-[2-[(3E)-hexa-3,5-dienyl]-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanol
• PubChem CID: 10025953
• Molecular Formula: C23H34O4SSi
• Molecular Weight: 434.67 g/mol
• Exact Mass: 434.19
• IUPAC Name: 2-(benzenesulfonyl)-1-[2-[(3E)-hexa-3,5-dienyl]-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanol
• SMILES: C=C/C=C/CCC1C=C(O[Si](C)(C)C)CCC1C(O)CS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C23H34O4SSi/c1-5-6-7-9-12-19-17-20(27-29(2,3)4)15-16-22(19)23(24)18-28(25,26)21-13-10-8-11-14-21/h5-8,10-11,13-14,17,19,22-24H,1,9,12,15-16,18H2,2-4H3/b7-6+
• InChIKey: ZRLIVJWBCRATQW-VOTSOKGWSA-N
• XLogP: 5.11
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.67
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-[2-[(3E)-hexa-3,5-dienyl]-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanol?

The IUPAC name of 2-(benzenesulfonyl)-1-[2-[(3E)-hexa-3,5-dienyl]-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanol (CID 10025953) is 2-(benzenesulfonyl)-1-[2-[(3E)-hexa-3,5-dienyl]-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanol.

What is the SMILES notation for 2-(benzenesulfonyl)-1-[2-[(3E)-hexa-3,5-dienyl]-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanol?

The canonical SMILES for 2-(benzenesulfonyl)-1-[2-[(3E)-hexa-3,5-dienyl]-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanol is C=C/C=C/CCC1C=C(O[Si](C)(C)C)CCC1C(O)CS(=O)(=O)c1ccccc1.

What is the InChIKey of 2-(benzenesulfonyl)-1-[2-[(3E)-hexa-3,5-dienyl]-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanol?

The InChIKey is ZRLIVJWBCRATQW-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H34O4SSi/c1-5-6-7-9-12-19-17-20(27-29(2,3)4)15-16-22(19)23(24)18-28(25,26)21-13-10-8-11-14-21/h5-8,10-11,13-14,17,19,22-24H,1,9,12,15-16,18H2,2-4H3/b7-6+.

What are the key properties of 2-(benzenesulfonyl)-1-[2-[(3E)-hexa-3,5-dienyl]-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanol?

2-(benzenesulfonyl)-1-[2-[(3E)-hexa-3,5-dienyl]-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanol has a molecular weight of 434.67 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzenesulfonyl)-1-[2-[(3E)-hexa-3,5-dienyl]-4-trimethylsilyloxycyclohex-3-en-1-yl]ethanol is sourced from PubChem (CID 10025953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).