(5S,6R,7E,9E)-6-benzylsulfanyl-1-(oxan-2-yloxy)-10-phenyldeca-7,9-dien-5-ol

C28H36O3S — CID 88643236

About (5S,6R,7E,9E)-6-benzylsulfanyl-1-(oxan-2-yloxy)-10-phenyldeca-7,9-dien-5-ol

(5S,6R,7E,9E)-6-benzylsulfanyl-1-(oxan-2-yloxy)-10-phenyldeca-7,9-dien-5-ol (PubChem CID 88643236) has the molecular formula C28H36O3S and a molecular weight of 452.66 g/mol. Its IUPAC name is (5S,6R,7E,9E)-6-benzylsulfanyl-1-(oxan-2-yloxy)-10-phenyldeca-7,9-dien-5-ol.

Molecular Properties

• Compound Name: (5S,6R,7E,9E)-6-benzylsulfanyl-1-(oxan-2-yloxy)-10-phenyldeca-7,9-dien-5-ol
• PubChem CID: 88643236
• Molecular Formula: C28H36O3S
• Molecular Weight: 452.66 g/mol
• Exact Mass: 452.24
• IUPAC Name: (5S,6R,7E,9E)-6-benzylsulfanyl-1-(oxan-2-yloxy)-10-phenyldeca-7,9-dien-5-ol
• SMILES: O[C@@H](CCCCOC1CCCCO1)[C@@H](/C=C/C=C/c1ccccc1)SCc1ccccc1
• InChI: InChI=1S/C28H36O3S/c29-26(18-9-11-21-30-28-20-10-12-22-31-28)27(32-23-25-16-5-2-6-17-25)19-8-7-15-24-13-3-1-4-14-24/h1-8,13-17,19,26-29H,9-12,18,20-23H2/b15-7+,19-8+/t26-,27+,28?/m0/s1
• InChIKey: DOWDWHSXNUONTC-CPOFCLPDSA-N
• XLogP: 6.63
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.66
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7E,9E)-6-benzylsulfanyl-1-(oxan-2-yloxy)-10-phenyldeca-7,9-dien-5-ol?

The IUPAC name of (5S,6R,7E,9E)-6-benzylsulfanyl-1-(oxan-2-yloxy)-10-phenyldeca-7,9-dien-5-ol (CID 88643236) is (5S,6R,7E,9E)-6-benzylsulfanyl-1-(oxan-2-yloxy)-10-phenyldeca-7,9-dien-5-ol.

What is the SMILES notation for (5S,6R,7E,9E)-6-benzylsulfanyl-1-(oxan-2-yloxy)-10-phenyldeca-7,9-dien-5-ol?

The canonical SMILES for (5S,6R,7E,9E)-6-benzylsulfanyl-1-(oxan-2-yloxy)-10-phenyldeca-7,9-dien-5-ol is O[C@@H](CCCCOC1CCCCO1)[C@@H](/C=C/C=C/c1ccccc1)SCc1ccccc1.

What is the InChIKey of (5S,6R,7E,9E)-6-benzylsulfanyl-1-(oxan-2-yloxy)-10-phenyldeca-7,9-dien-5-ol?

The InChIKey is DOWDWHSXNUONTC-CPOFCLPDSA-N. The full InChI is InChI=1S/C28H36O3S/c29-26(18-9-11-21-30-28-20-10-12-22-31-28)27(32-23-25-16-5-2-6-17-25)19-8-7-15-24-13-3-1-4-14-24/h1-8,13-17,19,26-29H,9-12,18,20-23H2/b15-7+,19-8+/t26-,27+,28?/m0/s1.

What are the key properties of (5S,6R,7E,9E)-6-benzylsulfanyl-1-(oxan-2-yloxy)-10-phenyldeca-7,9-dien-5-ol?

(5S,6R,7E,9E)-6-benzylsulfanyl-1-(oxan-2-yloxy)-10-phenyldeca-7,9-dien-5-ol has a molecular weight of 452.66 g/mol, XLogP of 6.63, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7E,9E)-6-benzylsulfanyl-1-(oxan-2-yloxy)-10-phenyldeca-7,9-dien-5-ol is sourced from PubChem (CID 88643236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).