[3,4-dibenzoyloxy-5-(5-ethenyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate

C32H26N2O9 — CID 18458126

About [3,4-dibenzoyloxy-5-(5-ethenyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate

[3,4-dibenzoyloxy-5-(5-ethenyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 18458126) has the molecular formula C32H26N2O9 and a molecular weight of 582.57 g/mol. Its IUPAC name is [3,4-dibenzoyloxy-5-(5-ethenyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [3,4-dibenzoyloxy-5-(5-ethenyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
• PubChem CID: 18458126
• Molecular Formula: C32H26N2O9
• Molecular Weight: 582.57 g/mol
• Exact Mass: 582.16
• IUPAC Name: [3,4-dibenzoyloxy-5-(5-ethenyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
• SMILES: C=Cc1cn(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C32H26N2O9/c1-2-20-18-34(32(39)33-27(20)35)28-26(43-31(38)23-16-10-5-11-17-23)25(42-30(37)22-14-8-4-9-15-22)24(41-28)19-40-29(36)21-12-6-3-7-13-21/h2-18,24-26,28H,1,19H2,(H,33,35,39)
• InChIKey: OALPSQWCGPUWSI-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 142.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.57
LogP ≤ 5	3.39
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 [3,4-dibenzoyloxy-5-(5-ethenyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?

The IUPAC name of [3,4-dibenzoyloxy-5-(5-ethenyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (CID 18458126) is [3,4-dibenzoyloxy-5-(5-ethenyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.

What is the SMILES notation for [3,4-dibenzoyloxy-5-(5-ethenyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?

The canonical SMILES for [3,4-dibenzoyloxy-5-(5-ethenyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is C=Cc1cn(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)c(=O)[nH]c1=O.

What is the InChIKey of [3,4-dibenzoyloxy-5-(5-ethenyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?

The InChIKey is OALPSQWCGPUWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O9/c1-2-20-18-34(32(39)33-27(20)35)28-26(43-31(38)23-16-10-5-11-17-23)25(42-30(37)22-14-8-4-9-15-22)24(41-28)19-40-29(36)21-12-6-3-7-13-21/h2-18,24-26,28H,1,19H2,(H,33,35,39).

What are the key properties of [3,4-dibenzoyloxy-5-(5-ethenyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?

[3,4-dibenzoyloxy-5-(5-ethenyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 582.57 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-dibenzoyloxy-5-(5-ethenyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 18458126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).