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

C30H25IN2O7 — CID 11556497

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

[(2R,3S,5R)-3-benzoyloxy-5-[5-iodo-3-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate (PubChem CID 11556497) has the molecular formula C30H25IN2O7 and a molecular weight of 652.44 g/mol. Its IUPAC name is [(2R,3S,5R)-3-benzoyloxy-5-[5-iodo-3-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-3-benzoyloxy-5-[5-iodo-3-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate
• PubChem CID: 11556497
• Molecular Formula: C30H25IN2O7
• Molecular Weight: 652.44 g/mol
• Exact Mass: 652.07
• IUPAC Name: [(2R,3S,5R)-3-benzoyloxy-5-[5-iodo-3-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate
• SMILES: Cc1ccc(-n2c(=O)c(I)cn([C@H]3C[C@H](OC(=O)c4ccccc4)[C@@H](COC(=O)c4ccccc4)O3)c2=O)cc1
• InChI: InChI=1S/C30H25IN2O7/c1-19-12-14-22(15-13-19)33-27(34)23(31)17-32(30(33)37)26-16-24(40-29(36)21-10-6-3-7-11-21)25(39-26)18-38-28(35)20-8-4-2-5-9-20/h2-15,17,24-26H,16,18H2,1H3/t24-,25+,26+/m0/s1
• InChIKey: PCMMDSAOKJLZLI-JIMJEQGWSA-N
• XLogP: 4.28
• TPSA: 105.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.44
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-benzoyloxy-5-[5-iodo-3-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,5R)-3-benzoyloxy-5-[5-iodo-3-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate (CID 11556497) is [(2R,3S,5R)-3-benzoyloxy-5-[5-iodo-3-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,3S,5R)-3-benzoyloxy-5-[5-iodo-3-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate is Cc1ccc(-n2c(=O)c(I)cn([C@H]3C[C@H](OC(=O)c4ccccc4)[C@@H](COC(=O)c4ccccc4)O3)c2=O)cc1.

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

The InChIKey is PCMMDSAOKJLZLI-JIMJEQGWSA-N. The full InChI is InChI=1S/C30H25IN2O7/c1-19-12-14-22(15-13-19)33-27(34)23(31)17-32(30(33)37)26-16-24(40-29(36)21-10-6-3-7-11-21)25(39-26)18-38-28(35)20-8-4-2-5-9-20/h2-15,17,24-26H,16,18H2,1H3/t24-,25+,26+/m0/s1.

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

[(2R,3S,5R)-3-benzoyloxy-5-[5-iodo-3-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate has a molecular weight of 652.44 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-3-benzoyloxy-5-[5-iodo-3-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 11556497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).