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

C26H43LiO5SSi — CID 10413737

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

lithium [(1R,2R,3Z)-3-[2-(benzenesulfonyl)ethylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane (PubChem CID 10413737) has the molecular formula C26H43LiO5SSi and a molecular weight of 502.72 g/mol. Its IUPAC name is lithium [(1R,2R,3Z)-3-[2-(benzenesulfonyl)ethylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: lithium [(1R,2R,3Z)-3-[2-(benzenesulfonyl)ethylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane
• PubChem CID: 10413737
• Molecular Formula: C26H43LiO5SSi
• Molecular Weight: 502.72 g/mol
• Exact Mass: 502.28
• IUPAC Name: lithium [(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\[CH-]S(=O)(=O)c2ccccc2)CCC[C@]1(C)CO[Si](C)(C)C(C)(C)C.[Li+]
• InChI: InChI=1S/C26H43O5SSi.Li/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;/h10-12,15-17,19,21,24H,9,13-14,18,20H2,1-8H3;/q-1;+1/b22-17-;/t21?,24-,26-;/m1./s1
• InChIKey: DBLWUYAHKPVSLX-WVBPPFNNSA-N
• XLogP: 3.53
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.72
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of lithium [(1R,2R,3Z)-3-[2-(benzenesulfonyl)ethylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane (CID 10413737) is lithium [(1R,2R,3Z)-3-[2-(benzenesulfonyl)ethylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane.

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

The canonical SMILES for lithium [(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\[CH-]S(=O)(=O)c2ccccc2)CCC[C@]1(C)CO[Si](C)(C)C(C)(C)C.[Li+].

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

The InChIKey is DBLWUYAHKPVSLX-WVBPPFNNSA-N. The full InChI is InChI=1S/C26H43O5SSi.Li/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;/h10-12,15-17,19,21,24H,9,13-14,18,20H2,1-8H3;/q-1;+1/b22-17-;/t21?,24-,26-;/m1./s1.

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

lithium [(1R,2R,3Z)-3-[2-(benzenesulfonyl)ethylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 502.72 g/mol, XLogP of 3.53, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for lithium [(1R,2R,3Z)-3-[2-(benzenesulfonyl)ethylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10413737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).