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

C30H27N3O8 — CID 25098735

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

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-ethoxytriazol-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 25098735) has the molecular formula C30H27N3O8 and a molecular weight of 557.56 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-ethoxytriazol-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-ethoxytriazol-1-yl)oxolan-2-yl]methyl benzoate
• PubChem CID: 25098735
• Molecular Formula: C30H27N3O8
• Molecular Weight: 557.56 g/mol
• Exact Mass: 557.18
• IUPAC Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-ethoxytriazol-1-yl)oxolan-2-yl]methyl benzoate
• SMILES: CCOc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)nn1
• InChI: InChI=1S/C30H27N3O8/c1-2-37-24-18-33(32-31-24)27-26(41-30(36)22-16-10-5-11-17-22)25(40-29(35)21-14-8-4-9-15-21)23(39-27)19-38-28(34)20-12-6-3-7-13-20/h3-18,23,25-27H,2,19H2,1H3/t23-,25-,26-,27-/m1/s1
• InChIKey: WGMHKXNSOLQCHT-MIRJVGOZSA-N
• XLogP: 3.88
• TPSA: 128.07 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.56
LogP ≤ 5	3.88
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-(4-ethoxytriazol-1-yl)oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-ethoxytriazol-1-yl)oxolan-2-yl]methyl benzoate (CID 25098735) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-ethoxytriazol-1-yl)oxolan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-ethoxytriazol-1-yl)oxolan-2-yl]methyl benzoate is CCOc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)nn1.

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

The InChIKey is WGMHKXNSOLQCHT-MIRJVGOZSA-N. The full InChI is InChI=1S/C30H27N3O8/c1-2-37-24-18-33(32-31-24)27-26(41-30(36)22-16-10-5-11-17-22)25(40-29(35)21-14-8-4-9-15-21)23(39-27)19-38-28(34)20-12-6-3-7-13-20/h3-18,23,25-27H,2,19H2,1H3/t23-,25-,26-,27-/m1/s1.

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

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-ethoxytriazol-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 557.56 g/mol, XLogP of 3.88, 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-(4-ethoxytriazol-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 25098735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).