5,7-dihydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-en-1-yl)-5-(4-hydroxy-3-methylbutyl)phenyl]-3,6-dimethoxy-4H-chromen-4-one

• ChemBase编号: 306032
• 分子式: C27H32O9
• 平均质量: 500.53758
• 单一同位素质量: 500.2046326
• SMILES: c1(c(c(c2c(c1)oc(c(c2=O)OC)c1cc(c(c(c1)CC(C(=C)C)O)O)CCC(C)CO)O)OC)O
• Canonical SMILES: OCC(CCc1cc(cc(c1O)CC(C(=C)C)O)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC)C
• InChI: InChI=1S/C27H32O9/c1-13(2)18(29)10-16-9-17(8-15(22(16)31)7-6-14(3)12-28)25-27(35-5)24(33)21-20(36-25)11-19(30)26(34-4)23(21)32/h8-9,11,14,18,28-32H,1,6-7,10,12H2,2-5H3
• InChIKey: JOFIZXLDARFSIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dihydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-en-1-yl)-5-(4-hydroxy-3-methylbutyl)phenyl]-3,6-dimethoxy-4H-chromen-4-one
• IUPAC传统名: 5,7-dihydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-en-1-yl)-5-(4-hydroxy-3-methylbutyl)phenyl]-3,6-dimethoxychromen-4-one
• 别名: Dodoviscin A

登记号

• CAS号: 1372527-25-7

理论计算性质

• Acid pKa: 6.9078174
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): 3.7295938
• LogD (pH = 7.4): 3.108953
• Log P: 3.7461321
• 摩尔折射率: 136.026 cm^3
• 极化性: 51.444164 Å^3
• 极化表面积: 145.91 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder