(2S,3S,4S,5R,6S)-6-[2-(acetyloxy)benzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

• ChemBase编号: 814632
• 分子式: C15H16O10
• 平均质量: 356.28154
• 单一同位素质量: 356.07434671
• SMILES: O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC(=O)c1c(cccc1)OC(=O)C)O)O)O)C(=O)O
• Canonical SMILES: CC(=O)Oc1ccccc1C(=O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C15H16O10/c1-6(16)23-8-5-3-2-4-7(8)14(22)25-15-11(19)9(17)10(18)12(24-15)13(20)21/h2-5,9-12,15,17-19H,1H3,(H,20,21)/t9-,10-,11+,12-,15-/m0/s1
• InChIKey: VHJPVKQXMOFZPM-HJHSNUOESA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6S)-6-[2-(acetyloxy)benzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• IUPAC传统名: (2S,3S,4S,5R,6S)-6-[2-(acetyloxy)benzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• 别名: (2S,3S,4S,5R,6S)-6-(2-acetoxybenzoyloxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid

登记号

• CAS号: 24719-72-0

理论计算性质

• Acid pKa: 2.8784554
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -3.0816672
• LogD (pH = 7.4): -3.9970722
• Log P: -0.5097039
• 摩尔折射率: 76.7452 cm^3
• 极化性: 31.102627 Å^3
• 极化表面积: 159.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%