5-ethenyl-1-methylphenanthrene-2,7-diol

• ChemBase编号: 165383
• 分子式: C17H14O2
• 平均质量: 250.29186
• 单一同位素质量: 250.09937969
• SMILES: c1c(cc2c(c1C=C)c1c(cc2)c(c(cc1)O)C)O
• Canonical SMILES: C=Cc1cc(O)cc2c1c1ccc(c(c1cc2)C)O
• InChI: InChI=1S/C17H14O2/c1-3-11-8-13(18)9-12-4-5-14-10(2)16(19)7-6-15(14)17(11)12/h3-9,18-19H,1H2,2H3
• InChIKey: GSSPKCPIRDPBQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethenyl-1-methylphenanthrene-2,7-diol
• IUPAC传统名: 5-ethenyl-1-methylphenanthrene-2,7-diol
• 别名: 5-Ethenyl-1-methyl-2,7-phenanthrenediol; Dehydroeffusol; Dehydro Effusol

登记号

• CAS号: 137319-34-7
• PubChem SID: 162259516
• PubChem CID: 5316810

理论计算性质

• Acid pKa: 9.170379
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.5951
• LogD (pH = 7.4): 4.5879183
• Log P: 4.595192
• 摩尔折射率: 77.6477 cm^3
• 极化性: 32.00024 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D229615

A new Phenanthrene derivatives.

参考文献

• Della Greca, M., et al.: Phytochemistry, 60, 633 (2002)
• Li, H., et al.: Acta Pharm. Sin., 42, 174 (2002)