(2R,3R,4S,5R,6R)-4,5-bis(acetyloxy)-6-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-2-(hydroxymethyl)oxan-3-yl acetate

• ChemBase编号: 186081
• 分子式: C21H26N2O8
• 平均质量: 434.43974
• 单一同位素质量: 434.1689158
• SMILES: n1([C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)C)OC(=O)C)OC(=O)C)c2c(nc1)cc(c(c2)C)C
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)n1cnc2c1cc(C)c(c2)C
• InChI: InChI=1S/C21H26N2O8/c1-10-6-15-16(7-11(10)2)23(9-22-15)21-20(30-14(5)27)19(29-13(4)26)18(28-12(3)25)17(8-24)31-21/h6-7,9,17-21,24H,8H2,1-5H3/t17-,18-,19+,20-,21-/m1/s1
• InChIKey: OKTXAXMQJTYAFD-YMQHIKHWSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5R,6R)-4,5-bis(acetyloxy)-6-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-2-(hydroxymethyl)oxan-3-yl acetate
• IUPAC传统名: (2R,3R,4S,5R,6R)-4,5-bis(acetyloxy)-6-(5,6-dimethyl-1,3-benzodiazol-1-yl)-2-(hydroxymethyl)oxan-3-yl acetate

登记号

• PubChem SID: 164241991
• PubChem CID: 16396464

理论计算性质

• Acid pKa: 14.582912
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9339244
• LogD (pH = 7.4): 1.404506
• Log P: 1.4194369
• 摩尔折射率: 105.0642 cm^3
• 极化性: 43.243015 Å^3
• 极化表面积: 126.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds