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

C31H23F3N2O9 — CID 11411027

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

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-(trifluoromethyl)oxolan-2-yl]methyl benzoate (PubChem CID 11411027) has the molecular formula C31H23F3N2O9 and a molecular weight of 624.52 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-(trifluoromethyl)oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-(trifluoromethyl)oxolan-2-yl]methyl benzoate
• PubChem CID: 11411027
• Molecular Formula: C31H23F3N2O9
• Molecular Weight: 624.52 g/mol
• Exact Mass: 624.14
• IUPAC Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-(trifluoromethyl)oxolan-2-yl]methyl benzoate
• SMILES: O=C(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](OC(=O)c2ccccc2)(C(F)(F)F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H23F3N2O9/c32-31(33,34)30(45-27(40)21-14-8-3-9-15-21)24(44-26(39)20-12-6-2-7-13-20)22(18-42-25(38)19-10-4-1-5-11-19)43-28(30)36-17-16-23(37)35-29(36)41/h1-17,22,24,28H,18H2,(H,35,37,41)/t22-,24-,28-,30-/m1/s1
• InChIKey: JMQMMMKMCZHIFZ-RMAXSRAJSA-N
• XLogP: 3.67
• TPSA: 142.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.52
LogP ≤ 5	3.67
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-5-(2,4-dioxopyrimidin-1-yl)-4-(trifluoromethyl)oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-(trifluoromethyl)oxolan-2-yl]methyl benzoate (CID 11411027) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-(trifluoromethyl)oxolan-2-yl]methyl benzoate.

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

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

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

The InChIKey is JMQMMMKMCZHIFZ-RMAXSRAJSA-N. The full InChI is InChI=1S/C31H23F3N2O9/c32-31(33,34)30(45-27(40)21-14-8-3-9-15-21)24(44-26(39)20-12-6-2-7-13-20)22(18-42-25(38)19-10-4-1-5-11-19)43-28(30)36-17-16-23(37)35-29(36)41/h1-17,22,24,28H,18H2,(H,35,37,41)/t22-,24-,28-,30-/m1/s1.

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

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-(trifluoromethyl)oxolan-2-yl]methyl benzoate has a molecular weight of 624.52 g/mol, XLogP of 3.67, 8 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-5-(2,4-dioxopyrimidin-1-yl)-4-(trifluoromethyl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 11411027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).