(2S)-2-hydroxy-2-[(2S,3S,4R)-3,4,5-tris[(2,2-dimethylpropanoyl)oxy]oxolan-2-yl]ethyl 2,2-dimethylpropanoate

• ChemBase编号: 178307
• 分子式: C26H44O10
• 平均质量: 516.62156
• 单一同位素质量: 516.29344761
• SMILES: [C@H]1([C@@H](OC([C@@H]1OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)[C@H](O)COC(=O)C(C)(C)C)OC(=O)C(C)(C)C
• Canonical SMILES: O[C@@H]([C@@H]1OC([C@@H]([C@@H]1OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)COC(=O)C(C)(C)C
• InChI: InChI=1S/C26H44O10/c1-23(2,3)19(28)32-13-14(27)15-16(34-20(29)24(4,5)6)17(35-21(30)25(7,8)9)18(33-15)36-22(31)26(10,11)12/h14-18,27H,13H2,1-12H3/t14?,15-,16-,17+,18?/m0/s1
• InChIKey: QKVPHRSJRTWUAC-NNCLKIPCSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-hydroxy-2-[(2S,3S,4R)-3,4,5-tris[(2,2-dimethylpropanoyl)oxy]oxolan-2-yl]ethyl 2,2-dimethylpropanoate
• IUPAC传统名: (2S)-2-hydroxy-2-[(2S,3S,4R)-3,4,5-tris[(2,2-dimethylpropanoyl)oxy]oxolan-2-yl]ethyl 2,2-dimethylpropanoate
• 别名: α-D-Galactofuranose 1,2,3,6-Tetrakis(2,2-dimethylpropanoate); 1,2,3,6-Tetra-O-pivaloyl-α-D-galactofuranoside

登记号

• CAS号: 220017-49-2
• PubChem SID: 164234217
• PubChem CID: 71752425

理论计算性质

• Acid pKa: 13.304489
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 6.030108
• LogD (pH = 7.4): 6.0301075
• Log P: 6.030108
• 摩尔折射率: 127.339 cm^3
• 极化性: 52.39305 Å^3
• 极化表面积: 134.66 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: White Solid
• 熔点: 102-106°C

安全信息

• 保存条件: Refrigerator