(2R,3R,4S)-2-(3,5-diformyl-2,4,6-trihydroxyphenyl)-5,7-dihydroxy-4-(2-methylpropyl)-3-(propan-2-yl)-3,4-dihydro-2H-1-benzopyran-6,8-dicarbaldehyde

• ChemBase编号: 303979
• 分子式: C26H28O10
• 平均质量: 500.49452
• 单一同位素质量: 500.1682471
• SMILES: c1(c(c(c2c(c1C=O)O[C@H]([C@@H]([C@@H]2CC(C)C)C(C)C)c1c(c(c(c(c1O)C=O)O)C=O)O)O)C=O)O
• Canonical SMILES: O=Cc1c2O[C@H]([C@@H]([C@@H](c2c(c(c1O)C=O)O)CC(C)C)C(C)C)c1c(O)c(C=O)c(c(c1O)C=O)O
• InChI: InChI=1S/C26H28O10/c1-10(2)5-12-17(11(3)4)26(19-23(34)13(6-27)20(31)14(7-28)24(19)35)36-25-16(9-30)21(32)15(8-29)22(33)18(12)25/h6-12,17,26,31-35H,5H2,1-4H3/t12-,17+,26+/m0/s1
• InChIKey: PHQDMQGEKNBIPF-FLFOAQQMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S)-2-(3,5-diformyl-2,4,6-trihydroxyphenyl)-5,7-dihydroxy-4-(2-methylpropyl)-3-(propan-2-yl)-3,4-dihydro-2H-1-benzopyran-6,8-dicarbaldehyde
• IUPAC传统名: (2R,3R,4S)-2-(3,5-diformyl-2,4,6-trihydroxyphenyl)-5,7-dihydroxy-3-isopropyl-4-(2-methylpropyl)-3,4-dihydro-2H-1-benzopyran-6,8-dicarbaldehyde
• 别名: Sideroxylonal A

登记号

• CAS号: 145382-68-9

理论计算性质

• Acid pKa: 5.788411
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): 8.338188
• LogD (pH = 7.4): 5.884331
• Log P: 8.526191
• 摩尔折射率: 132.8755 cm^3
• 极化性: 48.963913 Å^3
• 极化表面积: 178.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder