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

C31H25NO9 — CID 54691683

IUPAC[3,4-dibenzoyloxy-5-(4-hydroxy-2-oxo-1-pyridinyl)oxolan-2-yl]methyl benzoate
SMILESO=C(OCC1OC(n2ccc(O)cc2=O)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=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
InChIKeyGUEPFYBEHGIHIW-UHFFFAOYSA-N
MW555.54 g/mol
LogP3.76
Rot. Bonds8

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

[3,4-dibenzoyloxy-5-(4-hydroxy-2-oxo-1-pyridinyl)oxolan-2-yl]methyl benzoate (PubChem CID 54691683) has the molecular formula C31H25NO9 and a molecular weight of 555.54 g/mol. Its IUPAC name is [3,4-dibenzoyloxy-5-(4-hydroxy-2-oxo-1-pyridinyl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[3,4-dibenzoyloxy-5-(4-hydroxy-2-oxo-1-pyridinyl)oxolan-2-yl]methyl benzoate
PubChem CID54691683
Molecular FormulaC31H25NO9
Molecular Weight555.54 g/mol
Exact Mass555.15
IUPAC Name[3,4-dibenzoyloxy-5-(4-hydroxy-2-oxo-1-pyridinyl)oxolan-2-yl]methyl benzoate
SMILESO=C(OCC1OC(n2ccc(O)cc2=O)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=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
InChIKeyGUEPFYBEHGIHIW-UHFFFAOYSA-N
XLogP3.76
TPSA130.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.54
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,4-dibenzoyloxy-5-(4-hydroxy-2-oxo-1-pyridinyl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [3,4-dibenzoyloxy-5-(4-hydroxy-2-oxo-1-pyridinyl)oxolan-2-yl]methyl benzoate (CID 54691683) is [3,4-dibenzoyloxy-5-(4-hydroxy-2-oxo-1-pyridinyl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [3,4-dibenzoyloxy-5-(4-hydroxy-2-oxo-1-pyridinyl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [3,4-dibenzoyloxy-5-(4-hydroxy-2-oxo-1-pyridinyl)oxolan-2-yl]methyl benzoate is O=C(OCC1OC(n2ccc(O)cc2=O)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [3,4-dibenzoyloxy-5-(4-hydroxy-2-oxo-1-pyridinyl)oxolan-2-yl]methyl benzoate?
The InChIKey is GUEPFYBEHGIHIW-UHFFFAOYSA-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.
What are the key properties of [3,4-dibenzoyloxy-5-(4-hydroxy-2-oxo-1-pyridinyl)oxolan-2-yl]methyl benzoate?
[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 [3,4-dibenzoyloxy-5-(4-hydroxy-2-oxo-1-pyridinyl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 54691683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).