(2R,3R)-2,3-bis[(2,2-dimethylpropanoyl)oxy]-4-methoxy-4-oxobutanoic acid

• ChemBase编号: 162278
• 分子式: C15H24O8
• 平均质量: 332.34626
• 单一同位素质量: 332.14711773
• SMILES: C(=O)([C@@H]([C@H](C(=O)O)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC
• Canonical SMILES: COC(=O)[C@@H]([C@H](C(=O)O)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
• InChI: InChI=1S/C15H24O8/c1-14(2,3)12(19)22-8(10(16)17)9(11(18)21-7)23-13(20)15(4,5)6/h8-9H,1-7H3,(H,16,17)/t8-,9-/m1/s1
• InChIKey: ZDUJFXRKOOZITB-RKDXNWHRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-2,3-bis[(2,2-dimethylpropanoyl)oxy]-4-methoxy-4-oxobutanoic acid
• IUPAC传统名: (2R,3R)-2,3-bis[(2,2-dimethylpropanoyl)oxy]-4-methoxy-4-oxobutanoic acid
• 别名: [R-(R*,R*)]-2,3-Bis(2,2-dimethyl-1-oxopropoxy)-butanedioic Acid Monomethyl Ester; (2R,3R)-2,3-Bis(2,2-dimethyl-1-oxopropoxy)-butanedioic Acid 1-Methyl Ester

登记号

• CAS号: 74817-72-4
• PubChem SID: 162256413
• PubChem CID: 71314065

理论计算性质

• Acid pKa: 3.6893735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.98934525
• LogD (pH = 7.4): -0.51130545
• Log P: 2.7984178
• 摩尔折射率: 76.6903 cm^3
• 极化性: 31.375685 Å^3
• 极化表面积: 116.2 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Pale Brown Solid