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

C31H26N2O9 — CID 70914983

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

[(2R,3R,4R)-3,4-dibenzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 70914983) has the molecular formula C31H26N2O9 and a molecular weight of 570.55 g/mol. Its IUPAC name is [(2R,3R,4R)-3,4-dibenzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R)-3,4-dibenzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl benzoate
• PubChem CID: 70914983
• Molecular Formula: C31H26N2O9
• Molecular Weight: 570.55 g/mol
• Exact Mass: 570.16
• IUPAC Name: [(2R,3R,4R)-3,4-dibenzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl benzoate
• SMILES: C[C@]1(OC(=O)c2ccccc2)C(n2ccc(=O)[nH]c2=O)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C31H26N2O9/c1-31(42-28(37)22-15-9-4-10-16-22)25(41-27(36)21-13-7-3-8-14-21)23(19-39-26(35)20-11-5-2-6-12-20)40-29(31)33-18-17-24(34)32-30(33)38/h2-18,23,25,29H,19H2,1H3,(H,32,34,38)/t23-,25-,29?,31-/m1/s1
• InChIKey: MEWJCEWIFZELKA-DYMFHWBKSA-N
• XLogP: 3.13
• TPSA: 142.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.55
LogP ≤ 5	3.13
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)-3,4-dibenzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R)-3,4-dibenzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl benzoate (CID 70914983) is [(2R,3R,4R)-3,4-dibenzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl benzoate.

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

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

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

The InChIKey is MEWJCEWIFZELKA-DYMFHWBKSA-N. The full InChI is InChI=1S/C31H26N2O9/c1-31(42-28(37)22-15-9-4-10-16-22)25(41-27(36)21-13-7-3-8-14-21)23(19-39-26(35)20-11-5-2-6-12-20)40-29(31)33-18-17-24(34)32-30(33)38/h2-18,23,25,29H,19H2,1H3,(H,32,34,38)/t23-,25-,29?,31-/m1/s1.

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

[(2R,3R,4R)-3,4-dibenzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 570.55 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R)-3,4-dibenzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 70914983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).