6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-one

• ChemBase编号: 181762
• 分子式: C8H12O5
• 平均质量: 188.17788
• 单一同位素质量: 188.06847348
• SMILES: C12C(OC(O2)(C)C)C(OC1=O)CO
• Canonical SMILES: OCC1OC(=O)C2C1OC(O2)(C)C
• InChI: InChI=1S/C8H12O5/c1-8(2)12-5-4(3-9)11-7(10)6(5)13-8/h4-6,9H,3H2,1-2H3
• InChIKey: NHHKFJCWLPPNCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-one
• IUPAC传统名: 6-(hydroxymethyl)-2,2-dimethyl-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

登记号

• PubChem SID: 164237672
• PubChem CID: 500172

理论计算性质

• Acid pKa: 14.5634775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41251364
• LogD (pH = 7.4): -0.41251364
• Log P: -0.4125136
• 摩尔折射率: 41.0233 cm^3
• 极化性: 16.957924 Å^3
• 极化表面积: 64.99 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds