[(1R,2E,6E)-5-(benzenesulfonyl)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadeca-2,6-dienoxy]-trimethylsilane

C34H49NO4SSi — CID 10875688

About [(1R,2E,6E)-5-(benzenesulfonyl)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadeca-2,6-dienoxy]-trimethylsilane

[(1R,2E,6E)-5-(benzenesulfonyl)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadeca-2,6-dienoxy]-trimethylsilane (PubChem CID 10875688) has the molecular formula C34H49NO4SSi and a molecular weight of 595.92 g/mol. Its IUPAC name is [(1R,2E,6E)-5-(benzenesulfonyl)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadeca-2,6-dienoxy]-trimethylsilane.

Molecular Properties

• Compound Name: [(1R,2E,6E)-5-(benzenesulfonyl)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadeca-2,6-dienoxy]-trimethylsilane
• PubChem CID: 10875688
• Molecular Formula: C34H49NO4SSi
• Molecular Weight: 595.92 g/mol
• Exact Mass: 595.32
• IUPAC Name: [(1R,2E,6E)-5-(benzenesulfonyl)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadeca-2,6-dienoxy]-trimethylsilane
• SMILES: CCCCCCCCC/C=C/C(C/C=C/[C@@H](O[Si](C)(C)C)[C@@H]1COC(c2ccccc2)=N1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C34H49NO4SSi/c1-5-6-7-8-9-10-11-12-17-23-31(40(36,37)30-24-18-14-19-25-30)26-20-27-33(39-41(2,3)4)32-28-38-34(35-32)29-21-15-13-16-22-29/h13-25,27,31-33H,5-12,26,28H2,1-4H3/b23-17+,27-20+/t31?,32-,33+/m0/s1
• InChIKey: DSTKWEMZZJFAOZ-PWMCGPEASA-N
• XLogP: 8.54
• TPSA: 64.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.92
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2E,6E)-5-(benzenesulfonyl)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadeca-2,6-dienoxy]-trimethylsilane?

The IUPAC name of [(1R,2E,6E)-5-(benzenesulfonyl)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadeca-2,6-dienoxy]-trimethylsilane (CID 10875688) is [(1R,2E,6E)-5-(benzenesulfonyl)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadeca-2,6-dienoxy]-trimethylsilane.

What is the SMILES notation for [(1R,2E,6E)-5-(benzenesulfonyl)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadeca-2,6-dienoxy]-trimethylsilane?

The canonical SMILES for [(1R,2E,6E)-5-(benzenesulfonyl)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadeca-2,6-dienoxy]-trimethylsilane is CCCCCCCCC/C=C/C(C/C=C/[C@@H](O[Si](C)(C)C)[C@@H]1COC(c2ccccc2)=N1)S(=O)(=O)c1ccccc1.

What is the InChIKey of [(1R,2E,6E)-5-(benzenesulfonyl)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadeca-2,6-dienoxy]-trimethylsilane?

The InChIKey is DSTKWEMZZJFAOZ-PWMCGPEASA-N. The full InChI is InChI=1S/C34H49NO4SSi/c1-5-6-7-8-9-10-11-12-17-23-31(40(36,37)30-24-18-14-19-25-30)26-20-27-33(39-41(2,3)4)32-28-38-34(35-32)29-21-15-13-16-22-29/h13-25,27,31-33H,5-12,26,28H2,1-4H3/b23-17+,27-20+/t31?,32-,33+/m0/s1.

What are the key properties of [(1R,2E,6E)-5-(benzenesulfonyl)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadeca-2,6-dienoxy]-trimethylsilane?

[(1R,2E,6E)-5-(benzenesulfonyl)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadeca-2,6-dienoxy]-trimethylsilane has a molecular weight of 595.92 g/mol, XLogP of 8.54, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2E,6E)-5-(benzenesulfonyl)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadeca-2,6-dienoxy]-trimethylsilane is sourced from PubChem (CID 10875688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).