[3,4-dibenzoyloxy-5-(2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)oxolan-2-yl]methyl benzoate

C33H30N2O9 — CID 24747211

IUPAC[3,4-dibenzoyloxy-5-(2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)oxolan-2-yl]methyl benzoate
SMILESCC(C)c1cn(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C33H30N2O9/c1-20(2)24-18-35(33(40)34-28(24)36)29-27(44-32(39)23-16-10-5-11-17-23)26(43-31(38)22-14-8-4-9-15-22)25(42-29)19-41-30(37)21-12-6-3-7-13-21/h3-18,20,25-27,29H,19H2,1-2H3,(H,34,36,40)
InChIKeyGCKODGMYILQELF-UHFFFAOYSA-N
MW598.61 g/mol
LogP3.87
Rot. Bonds9

About [3,4-dibenzoyloxy-5-(2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)oxolan-2-yl]methyl benzoate

[3,4-dibenzoyloxy-5-(2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 24747211) has the molecular formula C33H30N2O9 and a molecular weight of 598.61 g/mol. Its IUPAC name is [3,4-dibenzoyloxy-5-(2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[3,4-dibenzoyloxy-5-(2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)oxolan-2-yl]methyl benzoate
PubChem CID24747211
Molecular FormulaC33H30N2O9
Molecular Weight598.61 g/mol
Exact Mass598.20
IUPAC Name[3,4-dibenzoyloxy-5-(2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)oxolan-2-yl]methyl benzoate
SMILESCC(C)c1cn(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C33H30N2O9/c1-20(2)24-18-35(33(40)34-28(24)36)29-27(44-32(39)23-16-10-5-11-17-23)26(43-31(38)22-14-8-4-9-15-22)25(42-29)19-41-30(37)21-12-6-3-7-13-21/h3-18,20,25-27,29H,19H2,1-2H3,(H,34,36,40)
InChIKeyGCKODGMYILQELF-UHFFFAOYSA-N
XLogP3.87
TPSA142.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.61
LogP ≤ 53.87
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-(2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [3,4-dibenzoyloxy-5-(2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)oxolan-2-yl]methyl benzoate (CID 24747211) is [3,4-dibenzoyloxy-5-(2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [3,4-dibenzoyloxy-5-(2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [3,4-dibenzoyloxy-5-(2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)oxolan-2-yl]methyl benzoate is CC(C)c1cn(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-(2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is GCKODGMYILQELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O9/c1-20(2)24-18-35(33(40)34-28(24)36)29-27(44-32(39)23-16-10-5-11-17-23)26(43-31(38)22-14-8-4-9-15-22)25(42-29)19-41-30(37)21-12-6-3-7-13-21/h3-18,20,25-27,29H,19H2,1-2H3,(H,34,36,40).
What are the key properties of [3,4-dibenzoyloxy-5-(2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
[3,4-dibenzoyloxy-5-(2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 598.61 g/mol, XLogP of 3.87, 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-(2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 24747211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).