(2R)-2-[(benzoyloxy)methyl]-5-hydroxyoxolan-3-yl benzoate

• ChemBase编号: 165891
• 分子式: C19H18O6
• 平均质量: 342.34262
• 单一同位素质量: 342.1103383
• SMILES: C1(OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)OC(C1)O
• Canonical SMILES: OC1O[C@@H](C(C1)OC(=O)c1ccccc1)COC(=O)c1ccccc1
• InChI: InChI=1S/C19H18O6/c20-17-11-15(25-19(22)14-9-5-2-6-10-14)16(24-17)12-23-18(21)13-7-3-1-4-8-13/h1-10,15-17,20H,11-12H2/t15?,16-,17?/m1/s1
• InChIKey: AKCFUIMCQPPMTA-AQFXKWCLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[(benzoyloxy)methyl]-5-hydroxyoxolan-3-yl benzoate
• IUPAC传统名: (2R)-2-[(benzoyloxy)methyl]-5-hydroxyoxolan-3-yl benzoate
• 别名: 2-Deoxy-D-ribofuranose 3,5-Dibenzoate; 2-Deoxy-3,5-di-O-benzoylribofuranose

登记号

• CAS号: 112137-63-0
• PubChem SID: 162260024
• PubChem CID: 71315443

理论计算性质

• Acid pKa: 12.373097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5890334
• LogD (pH = 7.4): 3.5890288
• Log P: 3.5890334
• 摩尔折射率: 88.0942 cm^3
• 极化性: 34.90465 Å^3
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true