[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hexadecan-4-yloxyoxolan-2-yl]methyl benzoate

C42H54O8 — CID 70611615

About [(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hexadecan-4-yloxyoxolan-2-yl]methyl benzoate

[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hexadecan-4-yloxyoxolan-2-yl]methyl benzoate (PubChem CID 70611615) has the molecular formula C42H54O8 and a molecular weight of 686.89 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hexadecan-4-yloxyoxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hexadecan-4-yloxyoxolan-2-yl]methyl benzoate
• PubChem CID: 70611615
• Molecular Formula: C42H54O8
• Molecular Weight: 686.89 g/mol
• Exact Mass: 686.38
• IUPAC Name: [(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hexadecan-4-yloxyoxolan-2-yl]methyl benzoate
• SMILES: CCCCCCCCCCCCC(CCC)O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C42H54O8/c1-3-5-6-7-8-9-10-11-12-22-30-35(23-4-2)47-42-38(50-41(45)34-28-20-15-21-29-34)37(49-40(44)33-26-18-14-19-27-33)36(48-42)31-46-39(43)32-24-16-13-17-25-32/h13-21,24-29,35-38,42H,3-12,22-23,30-31H2,1-2H3/t35?,36-,37-,38-,42+/m1/s1
• InChIKey: QYNYLUPNWVRRCS-XEUSVLMWSA-N
• XLogP: 9.52
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.89
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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,4R,5S)-3,4-dibenzoyloxy-5-hexadecan-4-yloxyoxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hexadecan-4-yloxyoxolan-2-yl]methyl benzoate (CID 70611615) is [(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hexadecan-4-yloxyoxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hexadecan-4-yloxyoxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hexadecan-4-yloxyoxolan-2-yl]methyl benzoate is CCCCCCCCCCCCC(CCC)O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hexadecan-4-yloxyoxolan-2-yl]methyl benzoate?

The InChIKey is QYNYLUPNWVRRCS-XEUSVLMWSA-N. The full InChI is InChI=1S/C42H54O8/c1-3-5-6-7-8-9-10-11-12-22-30-35(23-4-2)47-42-38(50-41(45)34-28-20-15-21-29-34)37(49-40(44)33-26-18-14-19-27-33)36(48-42)31-46-39(43)32-24-16-13-17-25-32/h13-21,24-29,35-38,42H,3-12,22-23,30-31H2,1-2H3/t35?,36-,37-,38-,42+/m1/s1.

What are the key properties of [(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hexadecan-4-yloxyoxolan-2-yl]methyl benzoate?

[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hexadecan-4-yloxyoxolan-2-yl]methyl benzoate has a molecular weight of 686.89 g/mol, XLogP of 9.52, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hexadecan-4-yloxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 70611615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).