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

C33H28N2O9 — CID 10746074

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

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-3-cyclopropyl-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 10746074) has the molecular formula C33H28N2O9 and a molecular weight of 596.59 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-3-cyclopropyl-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-3-cyclopropyl-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
• PubChem CID: 10746074
• Molecular Formula: C33H28N2O9
• Molecular Weight: 596.59 g/mol
• Exact Mass: 596.18
• IUPAC Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-3-cyclopropyl-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
• SMILES: O=C(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(=O)c2ccccc2)[C@@]1(OC(=O)c1ccccc1)C1CC1)c1ccccc1
• InChI: InChI=1S/C33H28N2O9/c36-26-18-19-35(32(40)34-26)28-27(43-30(38)22-12-6-2-7-13-22)33(24-16-17-24,44-31(39)23-14-8-3-9-15-23)25(42-28)20-41-29(37)21-10-4-1-5-11-21/h1-15,18-19,24-25,27-28H,16-17,20H2,(H,34,36,40)/t25-,27+,28-,33-/m1/s1
• InChIKey: DIPCAQKNZWJASS-OJGAGICASA-N
• XLogP: 3.52
• TPSA: 142.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.59
LogP ≤ 5	3.52
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-3-cyclopropyl-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-3-cyclopropyl-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (CID 10746074) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-3-cyclopropyl-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-3-cyclopropyl-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(=O)c2ccccc2)[C@@]1(OC(=O)c1ccccc1)C1CC1)c1ccccc1.

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

The InChIKey is DIPCAQKNZWJASS-OJGAGICASA-N. The full InChI is InChI=1S/C33H28N2O9/c36-26-18-19-35(32(40)34-26)28-27(43-30(38)22-12-6-2-7-13-22)33(24-16-17-24,44-31(39)23-14-8-3-9-15-23)25(42-28)20-41-29(37)21-10-4-1-5-11-21/h1-15,18-19,24-25,27-28H,16-17,20H2,(H,34,36,40)/t25-,27+,28-,33-/m1/s1.

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

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-3-cyclopropyl-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 596.59 g/mol, XLogP of 3.52, 9 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-3-cyclopropyl-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 10746074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).