2-{8-oxatricyclo[8.4.0.02,7]tetradec-1(14)-en-9-yl}phenol

• ChemBase编号: 119207
• 分子式: C19H24O2
• 平均质量: 284.39266
• 单一同位素质量: 284.17763001
• SMILES: C1(OC2C(C3=CCCCC13)CCCC2)c1c(O)cccc1
• Canonical SMILES: Oc1ccccc1C1OC2CCCCC2C2=CCCCC12
• InChI: InChI=1S/C19H24O2/c20-17-11-5-3-10-16(17)19-15-9-2-1-7-13(15)14-8-4-6-12-18(14)21-19/h3,5,7,10-11,14-15,18-20H,1-2,4,6,8-9,12H2
• InChIKey: OHGDLAIDNZPIJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-oxatricyclo[8.4.0.0^2,^7]tetradec-1(14)-en-9-yl}phenol
• IUPAC传统名: 2-{8-oxatricyclo[8.4.0.0^2,^7]tetradec-1(14)-en-9-yl}phenol
• 别名: 2-(2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl)phenol

登记号

• PubChem SID: 162107417
• PubChem CID: 2828568

理论计算性质

• Acid pKa: 9.082079
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4122143
• LogD (pH = 7.4): 4.4034457
• Log P: 4.4123273
• 摩尔折射率: 84.9014 cm^3
• 极化性: 33.143158 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