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

• ChemBase编号: 119666
• 分子式: C16H22O
• 平均质量: 230.34528
• 单一同位素质量: 230.16706532
• SMILES: C12C(CC(C(C1C)(C)C)C2)c1c(O)cccc1
• Canonical SMILES: CC1C2CC(C1(C)C)CC2c1ccccc1O
• InChI: InChI=1S/C16H22O/c1-10-13-8-11(16(10,2)3)9-14(13)12-6-4-5-7-15(12)17/h4-7,10-11,13-14,17H,8-9H2,1-3H3
• InChIKey: RJZHQMOKFMOSQY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162107721
• PubChem CID: 3097596

理论计算性质

• Acid pKa: 10.4514675
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.324494
• LogD (pH = 7.4): 4.3241153
• Log P: 4.3244987
• 摩尔折射率: 70.4968 cm^3
• 极化性: 27.840721 Å^3
• 极化表面积: 20.23 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