2-[[(E)-2-(benzenesulfonyl)-3-phenylprop-1-enoxy]methyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol

C36H38O8S — CID 164685539

About 2-[[(E)-2-(benzenesulfonyl)-3-phenylprop-1-enoxy]methyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol

2-[[(E)-2-(benzenesulfonyl)-3-phenylprop-1-enoxy]methyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol (PubChem CID 164685539) has the molecular formula C36H38O8S and a molecular weight of 630.76 g/mol. Its IUPAC name is 2-[[(E)-2-(benzenesulfonyl)-3-phenylprop-1-enoxy]methyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol.

Molecular Properties

• Compound Name: 2-[[(E)-2-(benzenesulfonyl)-3-phenylprop-1-enoxy]methyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
• PubChem CID: 164685539
• Molecular Formula: C36H38O8S
• Molecular Weight: 630.76 g/mol
• Exact Mass: 630.23
• IUPAC Name: 2-[[(E)-2-(benzenesulfonyl)-3-phenylprop-1-enoxy]methyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
• SMILES: COC1OC(CO/C=C(\Cc2ccccc2)S(=O)(=O)c2ccccc2)C(O)C(OCc2ccccc2)C1OCc1ccccc1
• InChI: InChI=1S/C36H38O8S/c1-40-36-35(43-24-29-18-10-4-11-19-29)34(42-23-28-16-8-3-9-17-28)33(37)32(44-36)26-41-25-31(22-27-14-6-2-7-15-27)45(38,39)30-20-12-5-13-21-30/h2-21,25,32-37H,22-24,26H2,1H3/b31-25+
• InChIKey: YBGYCUHNCNJSMI-QCKNELIISA-N
• XLogP: 5.46
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.76
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-(benzenesulfonyl)-3-phenylprop-1-enoxy]methyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol?

The IUPAC name of 2-[[(E)-2-(benzenesulfonyl)-3-phenylprop-1-enoxy]methyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol (CID 164685539) is 2-[[(E)-2-(benzenesulfonyl)-3-phenylprop-1-enoxy]methyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol.

What is the SMILES notation for 2-[[(E)-2-(benzenesulfonyl)-3-phenylprop-1-enoxy]methyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol?

The canonical SMILES for 2-[[(E)-2-(benzenesulfonyl)-3-phenylprop-1-enoxy]methyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol is COC1OC(CO/C=C(\Cc2ccccc2)S(=O)(=O)c2ccccc2)C(O)C(OCc2ccccc2)C1OCc1ccccc1.

What is the InChIKey of 2-[[(E)-2-(benzenesulfonyl)-3-phenylprop-1-enoxy]methyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol?

The InChIKey is YBGYCUHNCNJSMI-QCKNELIISA-N. The full InChI is InChI=1S/C36H38O8S/c1-40-36-35(43-24-29-18-10-4-11-19-29)34(42-23-28-16-8-3-9-17-28)33(37)32(44-36)26-41-25-31(22-27-14-6-2-7-15-27)45(38,39)30-20-12-5-13-21-30/h2-21,25,32-37H,22-24,26H2,1H3/b31-25+.

What are the key properties of 2-[[(E)-2-(benzenesulfonyl)-3-phenylprop-1-enoxy]methyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol?

2-[[(E)-2-(benzenesulfonyl)-3-phenylprop-1-enoxy]methyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol has a molecular weight of 630.76 g/mol, XLogP of 5.46, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E)-2-(benzenesulfonyl)-3-phenylprop-1-enoxy]methyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol is sourced from PubChem (CID 164685539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).