[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(4-ethoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate

C32H28N2O9 — CID 125033423

About [(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(4-ethoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate

[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(4-ethoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 125033423) has the molecular formula C32H28N2O9 and a molecular weight of 584.58 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(4-ethoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(4-ethoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
• PubChem CID: 125033423
• Molecular Formula: C32H28N2O9
• Molecular Weight: 584.58 g/mol
• Exact Mass: 584.18
• IUPAC Name: [(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(4-ethoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
• SMILES: CCOc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=O)n1
• InChI: InChI=1S/C32H28N2O9/c1-2-39-25-18-19-34(32(38)33-25)28-27(43-31(37)23-16-10-5-11-17-23)26(42-30(36)22-14-8-4-9-15-22)24(41-28)20-40-29(35)21-12-6-3-7-13-21/h3-19,24,26-28H,2,20H2,1H3/t24-,26+,27-,28-/m1/s1
• InChIKey: BKKXTJSPNFZTMN-KCPYNUOSSA-N
• XLogP: 3.85
• TPSA: 132.25 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.58
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(4-ethoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (CID 125033423) is [(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(4-ethoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(4-ethoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is CCOc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=O)n1.

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

The InChIKey is BKKXTJSPNFZTMN-KCPYNUOSSA-N. The full InChI is InChI=1S/C32H28N2O9/c1-2-39-25-18-19-34(32(38)33-25)28-27(43-31(37)23-16-10-5-11-17-23)26(42-30(36)22-14-8-4-9-15-22)24(41-28)20-40-29(35)21-12-6-3-7-13-21/h3-19,24,26-28H,2,20H2,1H3/t24-,26+,27-,28-/m1/s1.

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

[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(4-ethoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 584.58 g/mol, XLogP of 3.85, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(4-ethoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 125033423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).