5-hydroxy-8-(hydroxymethyl)-2-(4-hydroxyphenyl)-8-methyl-4H,8H-pyrano[3,2-g]chromen-4-one

• ChemBase编号: 304222
• 分子式: C20H16O6
• 平均质量: 352.33744
• 单一同位素质量: 352.09468823
• SMILES: c12c(c(c3c(c1)oc(cc3=O)c1ccc(cc1)O)O)C=CC(O2)(C)CO
• Canonical SMILES: OCC1(C)C=Cc2c(O1)cc1c(c2O)c(=O)cc(o1)c1ccc(cc1)O
• InChI: InChI=1S/C20H16O6/c1-20(10-21)7-6-13-16(26-20)9-17-18(19(13)24)14(23)8-15(25-17)11-2-4-12(22)5-3-11/h2-9,21-22,24H,10H2,1H3
• InChIKey: ZQATVHPQQMKCGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-8-(hydroxymethyl)-2-(4-hydroxyphenyl)-8-methyl-4H,8H-pyrano[3,2-g]chromen-4-one
• IUPAC传统名: 5-hydroxy-8-(hydroxymethyl)-2-(4-hydroxyphenyl)-8-methylpyrano[3,2-g]chromen-4-one
• 别名: BBP00340

理论计算性质

• Acid pKa: 7.2509966
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.8563883
• LogD (pH = 7.4): 2.4755518
• Log P: 2.863968
• 摩尔折射率: 96.8701 cm^3
• 极化性: 36.10581 Å^3
• 极化表面积: 96.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Yellow powder