[(3S,4R,5S)-3-benzamido-4-benzoyloxy-5-formyl-2-oxooxolan-3-yl]methyl benzoate

C₂₇H₂₁NO₈ — CID 15222721

About [(3S,4R,5S)-3-benzamido-4-benzoyloxy-5-formyl-2-oxooxolan-3-yl]methyl benzoate

[(3S,4R,5S)-3-benzamido-4-benzoyloxy-5-formyl-2-oxooxolan-3-yl]methyl benzoate (PubChem CID 15222721) has the molecular formula C₂₇H₂₁NO₈ and a molecular weight of 487.46 g/mol. Its IUPAC name is [(3S,4R,5S)-3-benzamido-4-benzoyloxy-5-formyl-2-oxooxolan-3-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3S,4R,5S)-3-benzamido-4-benzoyloxy-5-formyl-2-oxooxolan-3-yl]methyl benzoate
• PubChem CID: 15222721
• Molecular Formula: C₂₇H₂₁NO₈
• Molecular Weight: 487.46 g/mol
• Exact Mass: 487.13
• IUPAC Name: [(3S,4R,5S)-3-benzamido-4-benzoyloxy-5-formyl-2-oxooxolan-3-yl]methyl benzoate
• SMILES: O=C[C@H]1OC(=O)[C@@](COC(=O)c2ccccc2)(NC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C27H21NO8/c29-16-21-22(36-25(32)20-14-8-3-9-15-20)27(26(33)35-21,28-23(30)18-10-4-1-5-11-18)17-34-24(31)19-12-6-2-7-13-19/h1-16,21-22H,17H2,(H,28,30)/t21-,22+,27+/m1/s1
• InChIKey: WWRAICUEMHWVED-VHSZZVNMSA-N
• XLogP: 2.36
• TPSA: 125.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.46
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S)-3-benzamido-4-benzoyloxy-5-formyl-2-oxooxolan-3-yl]methyl benzoate?

The IUPAC name of [(3S,4R,5S)-3-benzamido-4-benzoyloxy-5-formyl-2-oxooxolan-3-yl]methyl benzoate (CID 15222721) is [(3S,4R,5S)-3-benzamido-4-benzoyloxy-5-formyl-2-oxooxolan-3-yl]methyl benzoate.

What is the SMILES notation for [(3S,4R,5S)-3-benzamido-4-benzoyloxy-5-formyl-2-oxooxolan-3-yl]methyl benzoate?

The canonical SMILES for [(3S,4R,5S)-3-benzamido-4-benzoyloxy-5-formyl-2-oxooxolan-3-yl]methyl benzoate is O=C[C@H]1OC(=O)[C@@](COC(=O)c2ccccc2)(NC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(3S,4R,5S)-3-benzamido-4-benzoyloxy-5-formyl-2-oxooxolan-3-yl]methyl benzoate?

The InChIKey is WWRAICUEMHWVED-VHSZZVNMSA-N. The full InChI is InChI=1S/C27H21NO8/c29-16-21-22(36-25(32)20-14-8-3-9-15-20)27(26(33)35-21,28-23(30)18-10-4-1-5-11-18)17-34-24(31)19-12-6-2-7-13-19/h1-16,21-22H,17H2,(H,28,30)/t21-,22+,27+/m1/s1.

What are the key properties of [(3S,4R,5S)-3-benzamido-4-benzoyloxy-5-formyl-2-oxooxolan-3-yl]methyl benzoate?

[(3S,4R,5S)-3-benzamido-4-benzoyloxy-5-formyl-2-oxooxolan-3-yl]methyl benzoate has a molecular weight of 487.46 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,5S)-3-benzamido-4-benzoyloxy-5-formyl-2-oxooxolan-3-yl]methyl benzoate is sourced from PubChem (CID 15222721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15222721 — identifiers, structure, computed properties (public domain)

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