[(1R,2R,3Z)-3-[2-(benzenesulfonyl)ethylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane

C26H44O5SSi — CID 10051540

About [(1R,2R,3Z)-3-[2-(benzenesulfonyl)ethylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane

[(1R,2R,3Z)-3-[2-(benzenesulfonyl)ethylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane (PubChem CID 10051540) has the molecular formula C26H44O5SSi and a molecular weight of 496.79 g/mol. Its IUPAC name is [(1R,2R,3Z)-3-[2-(benzenesulfonyl)ethylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(1R,2R,3Z)-3-[2-(benzenesulfonyl)ethylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane
• PubChem CID: 10051540
• Molecular Formula: C26H44O5SSi
• Molecular Weight: 496.79 g/mol
• Exact Mass: 496.27
• IUPAC Name: [(1R,2R,3Z)-3-[2-(benzenesulfonyl)ethylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane
• SMILES: CCOC(C)O[C@@H]1/C(=C\CS(=O)(=O)c2ccccc2)CCC[C@]1(C)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H44O5SSi/c1-9-29-21(2)31-24-22(17-19-32(27,28)23-15-11-10-12-16-23)14-13-18-26(24,6)20-30-33(7,8)25(3,4)5/h10-12,15-17,21,24H,9,13-14,18-20H2,1-8H3/b22-17-/t21?,24-,26-/m1/s1
• InChIKey: OVWSAOOBDUUJDV-DAFICQBSSA-N
• XLogP: 6.37
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.79
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3Z)-3-[2-(benzenesulfonyl)ethylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane?

The IUPAC name of [(1R,2R,3Z)-3-[2-(benzenesulfonyl)ethylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane (CID 10051540) is [(1R,2R,3Z)-3-[2-(benzenesulfonyl)ethylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(1R,2R,3Z)-3-[2-(benzenesulfonyl)ethylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(1R,2R,3Z)-3-[2-(benzenesulfonyl)ethylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane is CCOC(C)O[C@@H]1/C(=C\CS(=O)(=O)c2ccccc2)CCC[C@]1(C)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(1R,2R,3Z)-3-[2-(benzenesulfonyl)ethylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane?

The InChIKey is OVWSAOOBDUUJDV-DAFICQBSSA-N. The full InChI is InChI=1S/C26H44O5SSi/c1-9-29-21(2)31-24-22(17-19-32(27,28)23-15-11-10-12-16-23)14-13-18-26(24,6)20-30-33(7,8)25(3,4)5/h10-12,15-17,21,24H,9,13-14,18-20H2,1-8H3/b22-17-/t21?,24-,26-/m1/s1.

What are the key properties of [(1R,2R,3Z)-3-[2-(benzenesulfonyl)ethylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane?

[(1R,2R,3Z)-3-[2-(benzenesulfonyl)ethylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 496.79 g/mol, XLogP of 6.37, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3Z)-3-[2-(benzenesulfonyl)ethylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10051540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).