7-methyl-4-phenyl-2-oxabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 181377
• 分子式: C13H14O2
• 平均质量: 202.24906
• 单一同位素质量: 202.09937969
• SMILES: C1(=O)C2(C(C(O1)CC2)C)c1ccccc1
• Canonical SMILES: CC1C2CCC1(C(=O)O2)c1ccccc1
• InChI: InChI=1S/C13H14O2/c1-9-11-7-8-13(9,12(14)15-11)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
• InChIKey: LNMNSKLQCMUAGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-phenyl-2-oxabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: 7-methyl-4-phenyl-2-oxabicyclo[2.2.1]heptan-3-one

登记号

• PubChem SID: 164237287
• PubChem CID: 3716843

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.7781315
• LogD (pH = 7.4): 2.7781315
• Log P: 2.7781315
• 摩尔折射率: 56.4898 cm^3
• 极化性: 22.521244 Å^3
• 极化表面积: 26.3 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