2-(4-{4,5-dihydroxy-2-[(2R)-3,5,7,8-tetrahydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}-3-hydroxyphenyl)-3,5,7,8-tetrahydroxy-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase编号: 127032
• 分子式: C30H22O16
• 平均质量: 638.48608
• 单一同位素质量: 638.09078462
• SMILES: c1cc(c(cc1C1C(C(=O)c2c(O1)c(c(cc2O)O)O)O)O)Oc1cc(c(cc1[C@@H]1C(C(=O)c2c(O1)c(c(cc2O)O)O)O)O)O
• Canonical SMILES: Oc1cc(ccc1Oc1cc(O)c(cc1[C@H]1Oc2c(O)c(O)cc(c2C(=O)C1O)O)O)C1Oc2c(O)c(O)cc(c2C(=O)C1O)O
• InChI: InChI=1S/C30H22O16/c31-10-4-9(28-26(43)24(41)20-14(35)6-16(37)22(39)30(20)46-28)18(7-11(10)32)44-17-2-1-8(3-12(17)33)27-25(42)23(40)19-13(34)5-15(36)21(38)29(19)45-27/h1-7,25-28,31-39,42-43H/t25?,26?,27?,28-/m1/s1
• InChIKey: VAUTUAYUHVHNJR-HLTHPTTOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4,5-dihydroxy-2-[(2R)-3,5,7,8-tetrahydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}-3-hydroxyphenyl)-3,5,7,8-tetrahydroxy-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC传统名: dihydrogossypetin
• 别名: 2,3-Dihydrogossypetin; Dihydrogossypetin

登记号

• CAS号: 489-35-0
• PubChem SID: 162221355
• PubChem CID: 5460097; 57459465
• Chemspider ID: 4573761
• 维基百科标题: Dihydrogossypetin

理论计算性质

• Acid pKa: 7.576257
• 质子受体: 15
• 质子供体: 11
• LogD (pH = 5.5): 2.8526347
• LogD (pH = 7.4): 2.5969858
• Log P: 2.8562446
• 摩尔折射率: 151.3815 cm^3
• 极化性: 57.980347 Å^3
• 极化表面积: 284.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false