[(2R,3R,4S,5S,6R)-6-(benzotriazol-1-yl)-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate

C40H31N3O9 — CID 102025449

About [(2R,3R,4S,5S,6R)-6-(benzotriazol-1-yl)-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5S,6R)-6-(benzotriazol-1-yl)-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (PubChem CID 102025449) has the molecular formula C40H31N3O9 and a molecular weight of 697.70 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-6-(benzotriazol-1-yl)-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-6-(benzotriazol-1-yl)-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
• PubChem CID: 102025449
• Molecular Formula: C40H31N3O9
• Molecular Weight: 697.70 g/mol
• Exact Mass: 697.21
• IUPAC Name: [(2R,3R,4S,5S,6R)-6-(benzotriazol-1-yl)-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
• SMILES: O=C(OC[C@H]1O[C@@H](n2nnc3ccccc32)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C40H31N3O9/c44-37(26-15-5-1-6-16-26)48-25-32-33(50-38(45)27-17-7-2-8-18-27)34(51-39(46)28-19-9-3-10-20-28)35(52-40(47)29-21-11-4-12-22-29)36(49-32)43-31-24-14-13-23-30(31)41-42-43/h1-24,32-36H,25H2/t32-,33-,34+,35+,36-/m1/s1
• InChIKey: NZFSLIWYRIGLDU-DQROVBKRSA-N
• XLogP: 5.86
• TPSA: 145.14 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.70
LogP ≤ 5	5.86
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 [(2R,3R,4S,5S,6R)-6-(benzotriazol-1-yl)-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5S,6R)-6-(benzotriazol-1-yl)-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (CID 102025449) is [(2R,3R,4S,5S,6R)-6-(benzotriazol-1-yl)-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5S,6R)-6-(benzotriazol-1-yl)-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5S,6R)-6-(benzotriazol-1-yl)-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](n2nnc3ccccc32)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(2R,3R,4S,5S,6R)-6-(benzotriazol-1-yl)-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The InChIKey is NZFSLIWYRIGLDU-DQROVBKRSA-N. The full InChI is InChI=1S/C40H31N3O9/c44-37(26-15-5-1-6-16-26)48-25-32-33(50-38(45)27-17-7-2-8-18-27)34(51-39(46)28-19-9-3-10-20-28)35(52-40(47)29-21-11-4-12-22-29)36(49-32)43-31-24-14-13-23-30(31)41-42-43/h1-24,32-36H,25H2/t32-,33-,34+,35+,36-/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6R)-6-(benzotriazol-1-yl)-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

[(2R,3R,4S,5S,6R)-6-(benzotriazol-1-yl)-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate has a molecular weight of 697.70 g/mol, XLogP of 5.86, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-6-(benzotriazol-1-yl)-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 102025449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).