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

• ChemBase ID: 302382
• Molecular Formular: C28H24O9
• Molecular Mass: 504.48476
• Monoisotopic Mass: 504.14203235
• SMILES: CC(=O)O[C@H]1C([C@H]([C@H](O1)COC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• Canonical SMILES: CC(=O)O[C@@H]1O[C@@H]([C@@H](C1OC(=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-GSRXRHFQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,5S)-5-(acetyloxy)-3,4-bis(benzoyloxy)oxolan-2-yl]methyl benzoate
• IUPAC Traditional name: [(2R,3S,5S)-5-(acetyloxy)-3,4-bis(benzoyloxy)oxolan-2-yl]methyl benzoate
• Synonyms: beta-D-Ribofuranose 1-acetate 2,3,5-tribenzoate; 1-O-Acetyl-2,3,5-tri-O-benzoyl-beta-D-ribofuranose; 1邻乙酰-2,3,5-三邻苯甲酰基-β-D-呋喃核糖

Database IDs

• CAS Number: 6974-32-9
• EC Number: 230-220-4
• MDL Number: MFCD00005357
• Beilstein Number: 100243

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

Physical Property

• Melting Point: 128-130°C
• Optical Rotation: +44 (c=0.5 in chloroform)

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 98%