[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-hydroxy-2-oxo-1-pyridinyl)oxolan-2-yl]methyl benzoate

C31H25NO9 — CID 54684285

About [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-hydroxy-2-oxo-1-pyridinyl)oxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-hydroxy-2-oxo-1-pyridinyl)oxolan-2-yl]methyl benzoate (PubChem CID 54684285) has the molecular formula C31H25NO9 and a molecular weight of 555.54 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-hydroxy-2-oxo-1-pyridinyl)oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-hydroxy-2-oxo-1-pyridinyl)oxolan-2-yl]methyl benzoate
• PubChem CID: 54684285
• Molecular Formula: C31H25NO9
• Molecular Weight: 555.54 g/mol
• Exact Mass: 555.15
• IUPAC Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-hydroxy-2-oxo-1-pyridinyl)oxolan-2-yl]methyl benzoate
• SMILES: O=C(OC[C@H]1O[C@@H](n2ccc(O)cc2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H25NO9/c33-23-16-17-32(25(34)18-23)28-27(41-31(37)22-14-8-3-9-15-22)26(40-30(36)21-12-6-2-7-13-21)24(39-28)19-38-29(35)20-10-4-1-5-11-20/h1-18,24,26-28,33H,19H2/t24-,26-,27-,28-/m1/s1
• InChIKey: GUEPFYBEHGIHIW-YULOIDQLSA-N
• XLogP: 3.76
• TPSA: 130.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.54
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-hydroxy-2-oxo-1-pyridinyl)oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-hydroxy-2-oxo-1-pyridinyl)oxolan-2-yl]methyl benzoate (CID 54684285) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-hydroxy-2-oxo-1-pyridinyl)oxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-hydroxy-2-oxo-1-pyridinyl)oxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-hydroxy-2-oxo-1-pyridinyl)oxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](n2ccc(O)cc2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-hydroxy-2-oxo-1-pyridinyl)oxolan-2-yl]methyl benzoate?

The InChIKey is GUEPFYBEHGIHIW-YULOIDQLSA-N. The full InChI is InChI=1S/C31H25NO9/c33-23-16-17-32(25(34)18-23)28-27(41-31(37)22-14-8-3-9-15-22)26(40-30(36)21-12-6-2-7-13-21)24(39-28)19-38-29(35)20-10-4-1-5-11-20/h1-18,24,26-28,33H,19H2/t24-,26-,27-,28-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-hydroxy-2-oxo-1-pyridinyl)oxolan-2-yl]methyl benzoate?

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-hydroxy-2-oxo-1-pyridinyl)oxolan-2-yl]methyl benzoate has a molecular weight of 555.54 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-hydroxy-2-oxo-1-pyridinyl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 54684285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).