[(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-yl] but-2-ynoate

C26H38O4SSi — CID 134918837

About [(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-yl] but-2-ynoate

[(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-yl] but-2-ynoate (PubChem CID 134918837) has the molecular formula C26H38O4SSi and a molecular weight of 474.74 g/mol. Its IUPAC name is [(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-yl] but-2-ynoate.

Molecular Properties

• Compound Name: [(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-yl] but-2-ynoate
• PubChem CID: 134918837
• Molecular Formula: C26H38O4SSi
• Molecular Weight: 474.74 g/mol
• Exact Mass: 474.23
• IUPAC Name: [(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-yl] but-2-ynoate
• SMILES: CC#CC(=O)O[C@H]1C=C(CCS(=O)c2ccccc2)[C@](C)(CO[Si](C)(C)C(C)(C)C)CC1
• InChI: InChI=1S/C26H38O4SSi/c1-8-12-24(27)30-22-15-17-26(5,20-29-32(6,7)25(2,3)4)21(19-22)16-18-31(28)23-13-10-9-11-14-23/h9-11,13-14,19,22H,15-18,20H2,1-7H3/t22-,26+,31?/m1/s1
• InChIKey: LHWBNRRBNUYRDF-WFOJBJJISA-N
• XLogP: 5.87
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.74
LogP ≤ 5	5.87
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'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-yl] but-2-ynoate?

The IUPAC name of [(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-yl] but-2-ynoate (CID 134918837) is [(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-yl] but-2-ynoate.

What is the SMILES notation for [(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-yl] but-2-ynoate?

The canonical SMILES for [(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-yl] but-2-ynoate is CC#CC(=O)O[C@H]1C=C(CCS(=O)c2ccccc2)[C@](C)(CO[Si](C)(C)C(C)(C)C)CC1.

What is the InChIKey of [(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-yl] but-2-ynoate?

The InChIKey is LHWBNRRBNUYRDF-WFOJBJJISA-N. The full InChI is InChI=1S/C26H38O4SSi/c1-8-12-24(27)30-22-15-17-26(5,20-29-32(6,7)25(2,3)4)21(19-22)16-18-31(28)23-13-10-9-11-14-23/h9-11,13-14,19,22H,15-18,20H2,1-7H3/t22-,26+,31?/m1/s1.

What are the key properties of [(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-yl] but-2-ynoate?

[(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-yl] but-2-ynoate has a molecular weight of 474.74 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohex-2-en-1-yl] but-2-ynoate is sourced from PubChem (CID 134918837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).