5,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)-5-(3-methylbut-2-en-1-yl)phenyl]-3-methoxy-4H-chromen-4-one

• ChemBase编号: 306024
• 分子式: C26H30O7
• 平均质量: 454.5122
• 单一同位素质量: 454.1991533
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)OC)c1cc(c(c(c1)CC=C(C)C)O)CCC(C)CO)O)O
• Canonical SMILES: OCC(CCc1cc(cc(c1O)CC=C(C)C)c1oc2cc(O)cc(c2c(=O)c1OC)O)C
• InChI: InChI=1S/C26H30O7/c1-14(2)5-7-16-9-18(10-17(23(16)30)8-6-15(3)13-27)25-26(32-4)24(31)22-20(29)11-19(28)12-21(22)33-25/h5,9-12,15,27-30H,6-8,13H2,1-4H3
• InChIKey: DJUDTARIJQVMAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)-5-(3-methylbut-2-en-1-yl)phenyl]-3-methoxy-4H-chromen-4-one
• IUPAC传统名: 5,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)-5-(3-methylbut-2-en-1-yl)phenyl]-3-methoxychromen-4-one
• 别名: Dodoviscin H

登记号

• CAS号: 1372527-39-3

理论计算性质

• Acid pKa: 6.37858
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 5.0229616
• LogD (pH = 7.4): 3.9324489
• Log P: 5.0766807
• 摩尔折射率: 129.1198 cm^3
• 极化性: 48.335373 Å^3
• 极化表面积: 116.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder