(2R,5R)-4-(benzoyloxy)-5-[(benzoyloxy)methyl]-2-(5-chloro-3-oxo-2,3-dihydro-1,2,4-triazin-2-yl)oxolan-3-yl benzoate

• ChemBase ID: 182867
• Molecular Formular: C29H22ClN3O8
• Molecular Mass: 575.95328
• Monoisotopic Mass: 575.10954236
• SMILES: n1([C@H]2C(C([C@H](O2)COC(=O)c2ccccc2)OC(=O)c2ccccc2)OC(=O)c2ccccc2)c(=O)nc(cn1)Cl
• Canonical SMILES: Clc1cnn(c(=O)n1)[C@@H]1O[C@@H](C(C1OC(=O)c1ccccc1)OC(=O)c1ccccc1)COC(=O)c1ccccc1
• InChI: InChI=1S/C29H22ClN3O8/c30-22-16-31-33(29(37)32-22)25-24(41-28(36)20-14-8-3-9-15-20)23(40-27(35)19-12-6-2-7-13-19)21(39-25)17-38-26(34)18-10-4-1-5-11-18/h1-16,21,23-25H,17H2/t21-,23?,24?,25-/m1/s1
• InChIKey: FSALUYDNLZJSHA-MNBFTAMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5R)-4-(benzoyloxy)-5-[(benzoyloxy)methyl]-2-(5-chloro-3-oxo-2,3-dihydro-1,2,4-triazin-2-yl)oxolan-3-yl benzoate
• IUPAC Traditional name: (2R,5R)-4-(benzoyloxy)-5-[(benzoyloxy)methyl]-2-(5-chloro-3-oxo-1,2,4-triazin-2-yl)oxolan-3-yl benzoate

Database IDs

• PubChem SID: 164238777
• PubChem CID: 25088385

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.9947243
• LogD (pH = 7.4): 5.9947243
• Log P: 5.9947243
• Molar Refractivity: 143.9776 cm^3
• Polarizability: 55.864967 Å^3
• Polar Surface Area: 133.16 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds