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

C27H40O4SSi — CID 10863878

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

[(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylcyclohex-2-en-1-yl] prop-2-ynoate (PubChem CID 10863878) has the molecular formula C27H40O4SSi and a molecular weight of 488.77 g/mol. Its IUPAC name is [(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylcyclohex-2-en-1-yl] prop-2-ynoate.

Molecular Properties

• Compound Name: [(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylcyclohex-2-en-1-yl] prop-2-ynoate
• PubChem CID: 10863878
• Molecular Formula: C27H40O4SSi
• Molecular Weight: 488.77 g/mol
• Exact Mass: 488.24
• IUPAC Name: [(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylcyclohex-2-en-1-yl] prop-2-ynoate
• SMILES: C#CC(=O)O[C@H]1C=C(CCS(=O)c2ccccc2)[C@](C)(CCCO[Si](C)(C)C(C)(C)C)CC1
• InChI: InChI=1S/C27H40O4SSi/c1-8-25(28)31-23-15-18-27(5,17-12-19-30-33(6,7)26(2,3)4)22(21-23)16-20-32(29)24-13-10-9-11-14-24/h1,9-11,13-14,21,23H,12,15-20H2,2-7H3/t23-,27-,32?/m1/s1
• InChIKey: NVRPYQAQYOQAIL-YKXZUTBHSA-N
• XLogP: 6.26
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.77
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylcyclohex-2-en-1-yl] prop-2-ynoate?

The IUPAC name of [(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylcyclohex-2-en-1-yl] prop-2-ynoate (CID 10863878) is [(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylcyclohex-2-en-1-yl] prop-2-ynoate.

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

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

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

The InChIKey is NVRPYQAQYOQAIL-YKXZUTBHSA-N. The full InChI is InChI=1S/C27H40O4SSi/c1-8-25(28)31-23-15-18-27(5,17-12-19-30-33(6,7)26(2,3)4)22(21-23)16-20-32(29)24-13-10-9-11-14-24/h1,9-11,13-14,21,23H,12,15-20H2,2-7H3/t23-,27-,32?/m1/s1.

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

[(1R,4R)-3-[2-(benzenesulfinyl)ethyl]-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylcyclohex-2-en-1-yl] prop-2-ynoate has a molecular weight of 488.77 g/mol, XLogP of 6.26, 10 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-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylcyclohex-2-en-1-yl] prop-2-ynoate is sourced from PubChem (CID 10863878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).