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

C33H30N2O9 — CID 14135541

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

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-ethyl-4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 14135541) has the molecular formula C33H30N2O9 and a molecular weight of 598.61 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-ethyl-4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-ethyl-4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
• PubChem CID: 14135541
• Molecular Formula: C33H30N2O9
• Molecular Weight: 598.61 g/mol
• Exact Mass: 598.20
• IUPAC Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-ethyl-4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
• SMILES: CCc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=O)nc1OC
• InChI: InChI=1S/C33H30N2O9/c1-3-21-19-35(33(39)34-28(21)40-2)29-27(44-32(38)24-17-11-6-12-18-24)26(43-31(37)23-15-9-5-10-16-23)25(42-29)20-41-30(36)22-13-7-4-8-14-22/h4-19,25-27,29H,3,20H2,1-2H3/t25-,26-,27-,29-/m1/s1
• InChIKey: MJSOWPIKDCJHEL-LTGLEFCMSA-N
• XLogP: 4.02
• TPSA: 132.25 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.61
LogP ≤ 5	4.02
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,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-ethyl-4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-ethyl-4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (CID 14135541) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-ethyl-4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-ethyl-4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is CCc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=O)nc1OC.

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

The InChIKey is MJSOWPIKDCJHEL-LTGLEFCMSA-N. The full InChI is InChI=1S/C33H30N2O9/c1-3-21-19-35(33(39)34-28(21)40-2)29-27(44-32(38)24-17-11-6-12-18-24)26(43-31(37)23-15-9-5-10-16-23)25(42-29)20-41-30(36)22-13-7-4-8-14-22/h4-19,25-27,29H,3,20H2,1-2H3/t25-,26-,27-,29-/m1/s1.

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

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-ethyl-4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 598.61 g/mol, XLogP of 4.02, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-ethyl-4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 14135541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).