4-hydroxy-6-(4-hydroxyphenyl)-2-(2-methoxypropan-2-yl)-5H-furo[3,2-g]chromen-5-one

• ChemBase编号: 304823
• 分子式: C21H18O6
• 平均质量: 366.36402
• 单一同位素质量: 366.1103383
• SMILES: c12c(c(c3c(c1)occ(c3=O)c1ccc(cc1)O)O)cc(o2)C(C)(C)OC
• Canonical SMILES: COC(c1oc2c(c1)c(O)c1c(c2)occ(c1=O)c1ccc(cc1)O)(C)C
• InChI: InChI=1S/C21H18O6/c1-21(2,25-3)17-8-13-15(27-17)9-16-18(19(13)23)20(24)14(10-26-16)11-4-6-12(22)7-5-11/h4-10,22-23H,1-3H3
• InChIKey: ZOHYOAYYYIFCIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-6-(4-hydroxyphenyl)-2-(2-methoxypropan-2-yl)-5H-furo[3,2-g]chromen-5-one
• IUPAC传统名: 4-hydroxy-6-(4-hydroxyphenyl)-2-(2-methoxypropan-2-yl)furo[3,2-g]chromen-5-one
• 别名: BBP01120

理论计算性质

• Acid pKa: 6.301986
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9694724
• LogD (pH = 7.4): 2.9372127
• Log P: 4.0324907
• 摩尔折射率: 99.0447 cm^3
• 极化性: 38.911793 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Yellow powder