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

C37H24Cl4N2O10 — CID 100824102

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

[(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-[3-(2,4-dichlorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 2,4-dichlorobenzoate (PubChem CID 100824102) has the molecular formula C37H24Cl4N2O10 and a molecular weight of 798.42 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-[3-(2,4-dichlorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-[3-(2,4-dichlorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 2,4-dichlorobenzoate
• PubChem CID: 100824102
• Molecular Formula: C37H24Cl4N2O10
• Molecular Weight: 798.42 g/mol
• Exact Mass: 796.02
• IUPAC Name: [(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-[3-(2,4-dichlorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 2,4-dichlorobenzoate
• SMILES: O=C(O[C@H]1[C@H](OC(=O)c2ccccc2)[C@H](n2ccc(=O)n(C(=O)c3ccc(Cl)cc3Cl)c2=O)O[C@H]1COC(=O)c1ccc(Cl)cc1Cl)c1ccccc1
• InChI: InChI=1S/C37H24Cl4N2O10/c38-22-11-13-24(26(40)17-22)32(45)43-29(44)15-16-42(37(43)49)33-31(53-35(47)21-9-5-2-6-10-21)30(52-34(46)20-7-3-1-4-8-20)28(51-33)19-50-36(48)25-14-12-23(39)18-27(25)41/h1-18,28,30-31,33H,19H2/t28-,30+,31-,33+/m0/s1
• InChIKey: KDBQFXMDMGBEAW-KBXBXOKJSA-N
• XLogP: 6.52
• TPSA: 149.20 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.42
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-[3-(2,4-dichlorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 2,4-dichlorobenzoate?

The IUPAC name of [(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-[3-(2,4-dichlorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 2,4-dichlorobenzoate (CID 100824102) is [(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-[3-(2,4-dichlorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 2,4-dichlorobenzoate.

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

The canonical SMILES for [(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-[3-(2,4-dichlorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 2,4-dichlorobenzoate is O=C(O[C@H]1[C@H](OC(=O)c2ccccc2)[C@H](n2ccc(=O)n(C(=O)c3ccc(Cl)cc3Cl)c2=O)O[C@H]1COC(=O)c1ccc(Cl)cc1Cl)c1ccccc1.

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

The InChIKey is KDBQFXMDMGBEAW-KBXBXOKJSA-N. The full InChI is InChI=1S/C37H24Cl4N2O10/c38-22-11-13-24(26(40)17-22)32(45)43-29(44)15-16-42(37(43)49)33-31(53-35(47)21-9-5-2-6-10-21)30(52-34(46)20-7-3-1-4-8-20)28(51-33)19-50-36(48)25-14-12-23(39)18-27(25)41/h1-18,28,30-31,33H,19H2/t28-,30+,31-,33+/m0/s1.

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

[(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-[3-(2,4-dichlorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 2,4-dichlorobenzoate has a molecular weight of 798.42 g/mol, XLogP of 6.52, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-[3-(2,4-dichlorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 2,4-dichlorobenzoate is sourced from PubChem (CID 100824102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).