(3aR,5R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-one

• ChemBase编号: 167764
• 分子式: C12H18O6
• 平均质量: 258.26772
• 单一同位素质量: 258.1103383
• SMILES: [C@H]12C(=O)[C@H](O[C@@H]1OC(O2)(C)C)C1OC(OC1)(C)C
• Canonical SMILES: O=C1[C@H](O[C@H]2[C@H]1OC(O2)(C)C)C1COC(O1)(C)C
• InChI: InChI=1S/C12H18O6/c1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9/h6,8-10H,5H2,1-4H3/t6?,8-,9+,10-/m1/s1
• InChIKey: QSRFRZJIRAOQSJ-HJMCRLAHSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-one
• IUPAC传统名: (3aR,5R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-one
• 别名: 1,2:5,6-Bis-O-(1-methylethylidene)-α-D-ribo-hexofuranos-3-ulose; 1,2:5,6-Di-O-isopropylidene-α-D-ribo-hexofuranose-3-ulose (mixture of keto and ketal forms)

登记号

• CAS号: 2847-00-9
• PubChem SID: 162261897
• PubChem CID: 12584454

理论计算性质

• Acid pKa: 16.14366
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0874861
• LogD (pH = 7.4): 1.0874861
• Log P: 1.0874861
• 摩尔折射率: 59.5707 cm^3
• 极化性: 24.3432 Å^3
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid
• 熔点: 65-70°C

安全信息

• 保存条件: -20°C Freezer