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

C28H22N2O8 — CID 135697191

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

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-diazoacetyl)oxolan-2-yl]methyl benzoate (PubChem CID 135697191) has the molecular formula C28H22N2O8 and a molecular weight of 514.49 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-diazoacetyl)oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-diazoacetyl)oxolan-2-yl]methyl benzoate
• PubChem CID: 135697191
• Molecular Formula: C28H22N2O8
• Molecular Weight: 514.49 g/mol
• Exact Mass: 514.14
• IUPAC Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-diazoacetyl)oxolan-2-yl]methyl benzoate
• SMILES: [N-]=[N+]=CC(=O)[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C28H22N2O8/c29-30-16-21(31)23-25(38-28(34)20-14-8-3-9-15-20)24(37-27(33)19-12-6-2-7-13-19)22(36-23)17-35-26(32)18-10-4-1-5-11-18/h1-16,22-25H,17H2/t22-,23+,24-,25+/m1/s1
• InChIKey: CYQXNPQMRROTAO-RCTAOEEJSA-N
• XLogP: 2.93
• TPSA: 141.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.49
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-diazoacetyl)oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-diazoacetyl)oxolan-2-yl]methyl benzoate (CID 135697191) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-diazoacetyl)oxolan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-diazoacetyl)oxolan-2-yl]methyl benzoate is [N-]=[N+]=CC(=O)[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.

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

The InChIKey is CYQXNPQMRROTAO-RCTAOEEJSA-N. The full InChI is InChI=1S/C28H22N2O8/c29-30-16-21(31)23-25(38-28(34)20-14-8-3-9-15-20)24(37-27(33)19-12-6-2-7-13-19)22(36-23)17-35-26(32)18-10-4-1-5-11-18/h1-16,22-25H,17H2/t22-,23+,24-,25+/m1/s1.

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

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-diazoacetyl)oxolan-2-yl]methyl benzoate has a molecular weight of 514.49 g/mol, XLogP of 2.93, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-diazoacetyl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 135697191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).