9-hydroxy-7-methyl-8-[(2E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase编号: 221145
• 分子式: C25H24O7
• 平均质量: 436.45386
• 单一同位素质量: 436.15220311
• SMILES: c12c3c(c(=O)oc2cc(c(c1O)C(=O)/C=C/c1c(cc(c(c1)OC)OC)OC)C)CCC3
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/C(=O)c1c(C)cc2c(c1O)c1CCCc1c(=O)o2)OC
• InChI: InChI=1S/C25H24O7/c1-13-10-21-23(15-6-5-7-16(15)25(28)32-21)24(27)22(13)17(26)9-8-14-11-19(30-3)20(31-4)12-18(14)29-2/h8-12,27H,5-7H2,1-4H3/b9-8+
• InChIKey: LACOCQAQAUXRNF-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-7-methyl-8-[(2E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC传统名: 9-hydroxy-7-methyl-8-[(2E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]-1H,2H,3H-cyclopenta[c]chromen-4-one

登记号

• PubChem SID: 164277055
• PubChem CID: 42507267

理论计算性质

• Acid pKa: 6.339903
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.7049236
• LogD (pH = 7.4): 3.7046816
• Log P: 4.763069
• 摩尔折射率: 120.2172 cm^3
• 极化性: 45.443783 Å^3
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds