2-methoxy-4-{5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl}phenol

• ChemBase编号: 119524
• 分子式: C17H24O2
• 平均质量: 260.37126
• 单一同位素质量: 260.17763001
• SMILES: C12C(CC(C(C1C)(C)C)C2)c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)C1CC2CC1C(C2(C)C)C
• InChI: InChI=1S/C17H24O2/c1-10-13-8-12(17(10,2)3)9-14(13)11-5-6-15(18)16(7-11)19-4/h5-7,10,12-14,18H,8-9H2,1-4H3
• InChIKey: NUEKYQUPPRJHFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl}phenol
• IUPAC传统名: 2-methoxy-4-{5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl}phenol
• 别名: 2-methoxy-4-((1R,2S,4R,6S)-5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl)phenol

登记号

• PubChem SID: 162107644
• PubChem CID: 107033

理论计算性质

• Acid pKa: 10.222815
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.166819
• LogD (pH = 7.4): 4.1661787
• Log P: 4.166827
• 摩尔折射率: 76.96 cm^3
• 极化性: 30.336533 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