(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 2-(7-hydroxy-2-methyl-4-oxo-4H-chromen-5-yl)acetate

• ChemBase编号: 305566
• 分子式: C27H22O10
• 平均质量: 506.45758
• 单一同位素质量: 506.1212969
• SMILES: c1(cc(c2c(c1)O[C@@H]([C@@H](C2)OC(=O)Cc1cc(cc2c1c(=O)cc(o2)C)O)c1cc(c(cc1)O)O)O)O
• Canonical SMILES: O=C(Cc1cc(O)cc2c1c(=O)cc(o2)C)O[C@@H]1Cc2c(O)cc(cc2O[C@@H]1c1ccc(c(c1)O)O)O
• InChI: InChI=1S/C27H22O10/c1-12-4-21(33)26-14(5-15(28)10-23(26)35-12)7-25(34)36-24-11-17-19(31)8-16(29)9-22(17)37-27(24)13-2-3-18(30)20(32)6-13/h2-6,8-10,24,27-32H,7,11H2,1H3/t24-,27-/m1/s1
• InChIKey: RLZCADWXEIWDKL-SHQCIBLASA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 2-(7-hydroxy-2-methyl-4-oxo-4H-chromen-5-yl)acetate
• IUPAC传统名: (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 2-(7-hydroxy-2-methyl-4-oxochromen-5-yl)acetate
• 别名: BBP02111

理论计算性质

• Acid pKa: 6.4421406
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): 3.6186578
• LogD (pH = 7.4): 2.6748862
• Log P: 3.6653144
• 摩尔折射率: 130.9032 cm^3
• 极化性: 49.683308 Å^3
• 极化表面积: 162.98 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