6-{4-[(2S)-5,7-dihydroxy-6-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one

• ChemBase编号: 305144
• 分子式: C32H24O10
• 平均质量: 568.52696
• 单一同位素质量: 568.13694697
• SMILES: c1(c(c(c2c(c1)O[C@@H](CC2=O)c1ccc(cc1)Oc1c(cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O)OC)O)C)O
• Canonical SMILES: COc1cc2oc(cc(=O)c2c(c1Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)C)O)O)c1ccc(cc1)O
• InChI: InChI=1S/C32H24O10/c1-15-20(34)11-25-28(30(15)37)21(35)12-24(41-25)17-5-9-19(10-6-17)40-32-27(39-2)14-26-29(31(32)38)22(36)13-23(42-26)16-3-7-18(33)8-4-16/h3-11,13-14,24,33-34,37-38H,12H2,1-2H3/t24-/m0/s1
• InChIKey: KFJPGGGJZYXVJH-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(2S)-5,7-dihydroxy-6-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one
• IUPAC传统名: 6-{4-[(2S)-5,7-dihydroxy-6-methyl-4-oxo-2,3-dihydro-1-benzopyran-2-yl]phenoxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
• 别名: Taiwanhomoflavone B

登记号

• CAS号: 509077-91-2

理论计算性质

• Acid pKa: 6.4380455
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): 5.9846725
• LogD (pH = 7.4): 4.9894824
• Log P: 6.031719
• 摩尔折射率: 151.9291 cm^3
• 极化性: 57.469566 Å^3
• 极化表面积: 151.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder