(3R,4R,5R)-2-(acetyloxy)-4-(benzoyloxy)-5-[(benzoyloxy)methyl]oxolan-3-yl benzoate

• ChemBase ID: 797694
• Molecular Formular: C28H24O9
• Molecular Mass: 504.48476
• Monoisotopic Mass: 504.14203235
• SMILES: O(C[C@H]1OC(OC(=O)C)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)C(=O)c1ccccc1
• Canonical SMILES: CC(=O)OC1O[C@@H]([C@H]([C@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)COC(=O)c1ccccc1
• InChI: InChI=1S/C28H24O9/c1-18(29)34-28-24(37-27(32)21-15-9-4-10-16-21)23(36-26(31)20-13-7-3-8-14-20)22(35-28)17-33-25(30)19-11-5-2-6-12-19/h2-16,22-24,28H,17H2,1H3/t22-,23-,24-,28?/m1/s1
• InChIKey: GCZABPLTDYVJMP-ASAMFVBJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R,5R)-2-(acetyloxy)-4-(benzoyloxy)-5-[(benzoyloxy)methyl]oxolan-3-yl benzoate
• IUPAC Traditional name: (3R,4R,5R)-2-(acetyloxy)-4-(benzoyloxy)-5-[(benzoyloxy)methyl]oxolan-3-yl benzoate
• Synonyms: 1-O-Acetyl-2,3,5-tri-O-benzoyl-D-ribofuranose

Database IDs

• CAS Number: 6974-32-9

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.6248207
• LogD (pH = 7.4): 5.6248207
• Log P: 5.6248207
• Molar Refractivity: 128.5784 cm^3
• Polarizability: 50.93317 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%