(1S,5S)-2-oxabicyclo[3.2.0]heptan-7-one

• ChemBase编号: 310114
• 分子式: C6H8O2
• 平均质量: 112.12652
• 单一同位素质量: 112.0524295
• SMILES: C1(=O)[C@@H]2[C@H](C1)CCO2
• Canonical SMILES: O=C1C[C@H]2[C@@H]1OCC2
• InChI: InChI=1S/C6H8O2/c7-5-3-4-1-2-8-6(4)5/h4,6H,1-3H2/t4-,6-/m0/s1
• InChIKey: XKRBHKQNGYBGBD-NJGYIYPDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5S)-2-oxabicyclo[3.2.0]heptan-7-one
• IUPAC传统名: (1S,5S)-2-oxabicyclo[3.2.0]heptan-7-one
• 别名: rac-(1S,5S)-2-oxabicyclo[3.2.0]heptan-7-one

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.26255745
• LogD (pH = 7.4): 0.26255745
• Log P: 0.26255745
• 摩尔折射率: 28.0288 cm^3
• 极化性: 11.121537 Å^3
• 极化表面积: 26.3 Å^2