2-[(1R,4S)-bicyclo[2.2.1]heptan-2-yl]-6-[(1S,4R)-bicyclo[2.2.1]heptan-2-yl]-4-methylphenol

• ChemBase编号: 121624
• 分子式: C21H28O
• 平均质量: 296.44642
• 单一同位素质量: 296.21401552
• SMILES: c1(c(c(C2[C@H]3C[C@@H](C2)CC3)cc(c1)C)O)C1[C@@H]2C[C@H](C1)CC2
• Canonical SMILES: Cc1cc(C2C[C@@H]3C[C@H]2CC3)c(c(c1)C1C[C@H]2C[C@@H]1CC2)O
• InChI: InChI=1S/C21H28O/c1-12-6-19(17-10-13-2-4-15(17)8-13)21(22)20(7-12)18-11-14-3-5-16(18)9-14/h6-7,13-18,22H,2-5,8-11H2,1H3/t13-,14+,15+,16-,17?,18?
• InChIKey: AXOHAQBXUBUNOQ-VFOXSEEYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,4S)-bicyclo[2.2.1]heptan-2-yl]-6-[(1S,4R)-bicyclo[2.2.1]heptan-2-yl]-4-methylphenol
• IUPAC传统名: 2-[(1R,4S)-bicyclo[2.2.1]heptan-2-yl]-6-[(1S,4R)-bicyclo[2.2.1]heptan-2-yl]-4-methylphenol
• 别名: 2-((1R,4S)-bicyclo[2.2.1]heptan-2-yl)-6-((1S,4R)-bicyclo[2.2.1]heptan-2-yl)-4-methylphenol

登记号

• PubChem SID: 162215977
• PubChem CID: 16394723

理论计算性质

• Acid pKa: 11.2325945
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.744567
• LogD (pH = 7.4): 5.744504
• Log P: 5.7445674
• 摩尔折射率: 90.8513 cm^3
• 极化性: 35.433033 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false