(3S,4R)-4-(acetyloxy)-2,5-dioxooxolan-3-yl acetate

• ChemBase编号: 166784
• 分子式: C8H8O7
• 平均质量: 216.14492
• 单一同位素质量: 216.0270026
• SMILES: C1(=O)[C@H]([C@H](C(=O)O1)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1C(=O)OC(=O)[C@@H]1OC(=O)C
• InChI: InChI=1S/C8H8O7/c1-3(9)13-5-6(14-4(2)10)8(12)15-7(5)11/h5-6H,1-2H3/t5-,6+
• InChIKey: XAKITKDHDMPGPW-OLQVQODUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(acetyloxy)-2,5-dioxooxolan-3-yl acetate
• IUPAC传统名: (3S,4R)-4-(acetyloxy)-2,5-dioxooxolan-3-yl acetate
• 别名: (3S,4S)-3,4-Bis(acetyloxy)dihydro-2,5-furandione; Diacetyl-D-tartaric Anhydride; (3S-trans)-3,4-Bis(acetyloxy)dihydro-2,5-furandione; Di-O-acetyl-D-tartaric Anhydride; (3R,4R)-3,4-Bis(acetyloxy)dihydro-2,5-furandione; (2R,3R)-Di-O-acetyltartaric Acid Anhydride; (+)-Diacetyl-L-tartaric Anhydride; (R,R)-2,3-Diacetoxy-1,4-butanedioic Anhydride; Diacetyl-L-tartaric Anhydride; NSC 7712; Di-O-acetyl-L-tartaric Anhydride

登记号

• CAS号: 70728-23-3; 6283-74-5
• PubChem SID: 162260917
• PubChem CID: 57973938

理论计算性质

• Acid pKa: 13.77944
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.57904375
• LogD (pH = 7.4): -0.5790439
• Log P: -0.81237704
• 摩尔折射率: 41.311 cm^3
• 极化性: 17.496927 Å^3
• 极化表面积: 95.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: White Crystalline Solid
• 熔点: 134-136°C; 134-137°C