2-[(1R,5R)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

• ChemBase编号: 119211
• 分子式: C17H22O2
• 平均质量: 258.35538
• 单一同位素质量: 258.16197994
• SMILES: C1(OC([C@@H]2C[C@H]1C(=CC2)C)(C)C)c1c(O)cccc1
• Canonical SMILES: CC1=CC[C@H]2C[C@@H]1C(OC2(C)C)c1ccccc1O
• InChI: InChI=1S/C17H22O2/c1-11-8-9-12-10-14(11)16(19-17(12,2)3)13-6-4-5-7-15(13)18/h4-8,12,14,16,18H,9-10H2,1-3H3/t12-,14-,16?/m1/s1
• InChIKey: LIKHVQFAUNUPDS-OJDRRSAWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5R)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
• IUPAC传统名: 2-[(1R,5R)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol
• 别名: 2-((1R,5R)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)phenol

登记号

• PubChem SID: 162107791
• PubChem CID: 16394500

理论计算性质

• Acid pKa: 9.081945
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.744857
• LogD (pH = 7.4): 3.7360857
• Log P: 3.74497
• 摩尔折射率: 77.6158 cm^3
• 极化性: 30.188423 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true