[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-octoxyphenyl)sulfanyloxan-3-yl] benzoate

C41H44O9S — CID 46211607

About [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-octoxyphenyl)sulfanyloxan-3-yl] benzoate

[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-octoxyphenyl)sulfanyloxan-3-yl] benzoate (PubChem CID 46211607) has the molecular formula C41H44O9S and a molecular weight of 712.86 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-octoxyphenyl)sulfanyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-octoxyphenyl)sulfanyloxan-3-yl] benzoate
• PubChem CID: 46211607
• Molecular Formula: C41H44O9S
• Molecular Weight: 712.86 g/mol
• Exact Mass: 712.27
• IUPAC Name: [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-octoxyphenyl)sulfanyloxan-3-yl] benzoate
• SMILES: CCCCCCCCOc1ccc(S[C@@H]2O[C@H](CO)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C41H44O9S/c1-2-3-4-5-6-16-27-46-32-23-25-33(26-24-32)51-41-37(50-40(45)31-21-14-9-15-22-31)36(49-39(44)30-19-12-8-13-20-30)35(34(28-42)47-41)48-38(43)29-17-10-7-11-18-29/h7-15,17-26,34-37,41-42H,2-6,16,27-28H2,1H3/t34-,35-,36+,37-,41+/m1/s1
• InChIKey: BOFHVDQITJJOGO-QEAQUCHQSA-N
• XLogP: 7.91
• TPSA: 117.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.86
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-octoxyphenyl)sulfanyloxan-3-yl] benzoate?

The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-octoxyphenyl)sulfanyloxan-3-yl] benzoate (CID 46211607) is [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-octoxyphenyl)sulfanyloxan-3-yl] benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-octoxyphenyl)sulfanyloxan-3-yl] benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-octoxyphenyl)sulfanyloxan-3-yl] benzoate is CCCCCCCCOc1ccc(S[C@@H]2O[C@H](CO)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1.

What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-octoxyphenyl)sulfanyloxan-3-yl] benzoate?

The InChIKey is BOFHVDQITJJOGO-QEAQUCHQSA-N. The full InChI is InChI=1S/C41H44O9S/c1-2-3-4-5-6-16-27-46-32-23-25-33(26-24-32)51-41-37(50-40(45)31-21-14-9-15-22-31)36(49-39(44)30-19-12-8-13-20-30)35(34(28-42)47-41)48-38(43)29-17-10-7-11-18-29/h7-15,17-26,34-37,41-42H,2-6,16,27-28H2,1H3/t34-,35-,36+,37-,41+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-octoxyphenyl)sulfanyloxan-3-yl] benzoate?

[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-octoxyphenyl)sulfanyloxan-3-yl] benzoate has a molecular weight of 712.86 g/mol, XLogP of 7.91, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-octoxyphenyl)sulfanyloxan-3-yl] benzoate is sourced from PubChem (CID 46211607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).