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

• ChemBase编号: 306031
• 分子式: C21H22O7
• 平均质量: 386.39518
• 单一同位素质量: 386.13655304
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)OC)c1cc(c(cc1)O)CCC(C)CO)O)O
• Canonical SMILES: OCC(CCc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1OC)O)C
• InChI: InChI=1S/C21H22O7/c1-11(10-22)3-4-12-7-13(5-6-15(12)24)20-21(27-2)19(26)18-16(25)8-14(23)9-17(18)28-20/h5-9,11,22-25H,3-4,10H2,1-2H3
• InChIKey: LMOYOATYLHNKNP-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)phenyl]-3-methoxy-4H-chromen-4-one
• IUPAC传统名: 5,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl]-3-methoxychromen-4-one
• 别名: Dodoviscin I

登记号

• CAS号: 1372527-40-6

理论计算性质

• Acid pKa: 6.379436
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 3.2945068
• LogD (pH = 7.4): 2.2123547
• Log P: 3.3481138
• 摩尔折射率: 104.877 cm^3
• 极化性: 39.403633 Å^3
• 极化表面积: 116.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Yellow powder