[(3S,4S,6S)-3,5-dibenzoyloxy-4-methyl-6-(6,6,7-trimethyl-5-oxooctoxy)oxan-2-yl]methyl benzoate

C39H46O9 — CID 162216647

About [(3S,4S,6S)-3,5-dibenzoyloxy-4-methyl-6-(6,6,7-trimethyl-5-oxooctoxy)oxan-2-yl]methyl benzoate

[(3S,4S,6S)-3,5-dibenzoyloxy-4-methyl-6-(6,6,7-trimethyl-5-oxooctoxy)oxan-2-yl]methyl benzoate (PubChem CID 162216647) has the molecular formula C39H46O9 and a molecular weight of 658.79 g/mol. Its IUPAC name is [(3S,4S,6S)-3,5-dibenzoyloxy-4-methyl-6-(6,6,7-trimethyl-5-oxooctoxy)oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3S,4S,6S)-3,5-dibenzoyloxy-4-methyl-6-(6,6,7-trimethyl-5-oxooctoxy)oxan-2-yl]methyl benzoate
• PubChem CID: 162216647
• Molecular Formula: C39H46O9
• Molecular Weight: 658.79 g/mol
• Exact Mass: 658.31
• IUPAC Name: [(3S,4S,6S)-3,5-dibenzoyloxy-4-methyl-6-(6,6,7-trimethyl-5-oxooctoxy)oxan-2-yl]methyl benzoate
• SMILES: CC(C)C(C)(C)C(=O)CCCCO[C@H]1OC(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](C)C1OC(=O)c1ccccc1
• InChI: InChI=1S/C39H46O9/c1-26(2)39(4,5)32(40)23-15-16-24-44-38-34(48-37(43)30-21-13-8-14-22-30)27(3)33(47-36(42)29-19-11-7-12-20-29)31(46-38)25-45-35(41)28-17-9-6-10-18-28/h6-14,17-22,26-27,31,33-34,38H,15-16,23-25H2,1-5H3/t27-,31?,33-,34?,38-/m0/s1
• InChIKey: BNDPVUARPKRHBJ-FGXUKEOPSA-N
• XLogP: 7.09
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.79
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 [(3S,4S,6S)-3,5-dibenzoyloxy-4-methyl-6-(6,6,7-trimethyl-5-oxooctoxy)oxan-2-yl]methyl benzoate?

The IUPAC name of [(3S,4S,6S)-3,5-dibenzoyloxy-4-methyl-6-(6,6,7-trimethyl-5-oxooctoxy)oxan-2-yl]methyl benzoate (CID 162216647) is [(3S,4S,6S)-3,5-dibenzoyloxy-4-methyl-6-(6,6,7-trimethyl-5-oxooctoxy)oxan-2-yl]methyl benzoate.

What is the SMILES notation for [(3S,4S,6S)-3,5-dibenzoyloxy-4-methyl-6-(6,6,7-trimethyl-5-oxooctoxy)oxan-2-yl]methyl benzoate?

The canonical SMILES for [(3S,4S,6S)-3,5-dibenzoyloxy-4-methyl-6-(6,6,7-trimethyl-5-oxooctoxy)oxan-2-yl]methyl benzoate is CC(C)C(C)(C)C(=O)CCCCO[C@H]1OC(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](C)C1OC(=O)c1ccccc1.

What is the InChIKey of [(3S,4S,6S)-3,5-dibenzoyloxy-4-methyl-6-(6,6,7-trimethyl-5-oxooctoxy)oxan-2-yl]methyl benzoate?

The InChIKey is BNDPVUARPKRHBJ-FGXUKEOPSA-N. The full InChI is InChI=1S/C39H46O9/c1-26(2)39(4,5)32(40)23-15-16-24-44-38-34(48-37(43)30-21-13-8-14-22-30)27(3)33(47-36(42)29-19-11-7-12-20-29)31(46-38)25-45-35(41)28-17-9-6-10-18-28/h6-14,17-22,26-27,31,33-34,38H,15-16,23-25H2,1-5H3/t27-,31?,33-,34?,38-/m0/s1.

What are the key properties of [(3S,4S,6S)-3,5-dibenzoyloxy-4-methyl-6-(6,6,7-trimethyl-5-oxooctoxy)oxan-2-yl]methyl benzoate?

[(3S,4S,6S)-3,5-dibenzoyloxy-4-methyl-6-(6,6,7-trimethyl-5-oxooctoxy)oxan-2-yl]methyl benzoate has a molecular weight of 658.79 g/mol, XLogP of 7.09, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,6S)-3,5-dibenzoyloxy-4-methyl-6-(6,6,7-trimethyl-5-oxooctoxy)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 162216647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).