5,8-dihydroxy-13-(4-hydroxyphenyl)-4,4-dimethyl-3,11-dioxatricyclo[8.4.0.02,7]tetradeca-1,7,9,12-tetraen-14-one

• ChemBase编号: 306214
• 分子式: C20H18O6
• 平均质量: 354.35332
• 单一同位素质量: 354.1103383
• SMILES: c1(c2c(c3c(c1)occ(c3=O)c1ccc(cc1)O)OC(C(C2)O)(C)C)O
• Canonical SMILES: Oc1ccc(cc1)c1coc2c(c1=O)c1OC(C)(C)C(Cc1c(c2)O)O
• InChI: InChI=1S/C20H18O6/c1-20(2)16(23)7-12-14(22)8-15-17(19(12)26-20)18(24)13(9-25-15)10-3-5-11(21)6-4-10/h3-6,8-9,16,21-23H,7H2,1-2H3
• InChIKey: HFVFEMFAVPWVDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,8-dihydroxy-13-(4-hydroxyphenyl)-4,4-dimethyl-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,7,9,12-tetraen-14-one
• IUPAC传统名: 5,8-dihydroxy-13-(4-hydroxyphenyl)-4,4-dimethyl-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,7,9,12-tetraen-14-one
• 别名: BBP02991

理论计算性质

• Acid pKa: 6.7026114
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.6532364
• LogD (pH = 7.4): 1.9077554
• Log P: 2.6794717
• 摩尔折射率: 94.4943 cm^3
• 极化性: 36.204647 Å^3
• 极化表面积: 96.22 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder
• 比旋光度: -46.0