2-methoxy-6-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}phenol

• ChemBase编号: 119667
• 分子式: C17H24O2
• 平均质量: 260.37126
• 单一同位素质量: 260.17763001
• SMILES: C12(C(c3c(c(OC)ccc3)O)CC(C1(C)C)CC2)C
• Canonical SMILES: COc1cccc(c1O)C1CC2C(C1(C)CC2)(C)C
• InChI: InChI=1S/C17H24O2/c1-16(2)11-8-9-17(16,3)13(10-11)12-6-5-7-14(19-4)15(12)18/h5-7,11,13,18H,8-10H2,1-4H3
• InChIKey: YPUMYHHWYPOEPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}phenol
• IUPAC传统名: 2-methoxy-6-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}phenol
• 别名: 2-methoxy-6-((1R,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)phenol

登记号

• PubChem SID: 162107722
• PubChem CID: 4835290

理论计算性质

• Acid pKa: 10.432938
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1798506
• LogD (pH = 7.4): 4.1794558
• Log P: 4.1798553
• 摩尔折射率: 76.8865 cm^3
• 极化性: 30.337885 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 2
• 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