methyl (2S,3S,5R,6S)-3,4,5,6-tetrakis[(2-methylpropanoyl)oxy]oxane-2-carboxylate

• ChemBase编号: 174342
• 分子式: C23H36O11
• 平均质量: 488.52534
• 单一同位素质量: 488.22576197
• SMILES: [C@@H]1(C([C@@H]([C@@H](O[C@H]1C(=O)OC)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](OC(=O)C(C)C)[C@H](C([C@@H]1OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C
• InChI: InChI=1S/C23H36O11/c1-10(2)18(24)30-14-15(31-19(25)11(3)4)17(32-20(26)12(5)6)23(34-21(27)13(7)8)33-16(14)22(28)29-9/h10-17,23H,1-9H3/t14-,15?,16-,17+,23-/m0/s1
• InChIKey: RFMOIPHVGPMCMF-HVPZLWSFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S,5R,6S)-3,4,5,6-tetrakis[(2-methylpropanoyl)oxy]oxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,5R,6S)-3,4,5,6-tetrakis[(2-methylpropanoyl)oxy]oxane-2-carboxylate
• 别名: 3,4,5,6-Tetrakis-isobutyryloxy-tetrahydro-pyran-2-carboxylic Acid Methyl Ester; Methyl 1,2,3,4-Tetra-O-isobutyryl-β-D-glucopyranuronate

登记号

• CAS号: 150607-94-6
• PubChem SID: 164230252
• PubChem CID: 71750612

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.2722197
• LogD (pH = 7.4): 4.2722197
• Log P: 4.2722197
• 摩尔折射率: 113.9715 cm^3
• 极化性: 47.121666 Å^3
• 极化表面积: 140.73 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate,
• 外观: Pink Solid