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

• ChemBase编号: 306011
• 分子式: C22H22O7
• 平均质量: 398.40588
• 单一同位素质量: 398.13655304
• SMILES: c1(c(c(c2c(c1)oc(c(c2=O)OC)c1cc(c(cc1)O)CC=C(C)C)O)OC)O
• Canonical SMILES: COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)CC=C(C)C)O)OC
• InChI: InChI=1S/C22H22O7/c1-11(2)5-6-12-9-13(7-8-14(12)23)20-22(28-4)19(26)17-16(29-20)10-15(24)21(27-3)18(17)25/h5,7-10,23-25H,6H2,1-4H3
• InChIKey: FGXCTBPUBORURW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 959421-20-6

理论计算性质

• Acid pKa: 6.8960567
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 4.126587
• LogD (pH = 7.4): 3.4720418
• Log P: 4.143588
• 摩尔折射率: 110.3385 cm^3
• 极化性: 41.121807 Å^3
• 极化表面积: 105.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Yellow powder