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

C31H26N2O9 — CID 7566421

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

[(2S,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 7566421) has the molecular formula C31H26N2O9 and a molecular weight of 570.55 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
• PubChem CID: 7566421
• Molecular Formula: C31H26N2O9
• Molecular Weight: 570.55 g/mol
• Exact Mass: 570.16
• IUPAC Name: [(2S,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
• SMILES: Cc1cn([C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C31H26N2O9/c1-19-17-33(31(38)32-26(19)34)27-25(42-30(37)22-15-9-4-10-16-22)24(41-29(36)21-13-7-3-8-14-21)23(40-27)18-39-28(35)20-11-5-2-6-12-20/h2-17,23-25,27H,18H2,1H3,(H,32,34,38)/t23-,24+,25+,27+/m0/s1
• InChIKey: BJGXIHNHRIWKHA-AMBDWCSGSA-N
• XLogP: 3.05
• 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	3.05
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 [(2S,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2S,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (CID 7566421) is [(2S,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2S,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is Cc1cn([C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O.

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

The InChIKey is BJGXIHNHRIWKHA-AMBDWCSGSA-N. The full InChI is InChI=1S/C31H26N2O9/c1-19-17-33(31(38)32-26(19)34)27-25(42-30(37)22-15-9-4-10-16-22)24(41-29(36)21-13-7-3-8-14-21)23(40-27)18-39-28(35)20-11-5-2-6-12-20/h2-17,23-25,27H,18H2,1H3,(H,32,34,38)/t23-,24+,25+,27+/m0/s1.

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

[(2S,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 570.55 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 7566421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).