5-[(1R)-1-[(1R,3aR,4R,7R)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde

• ChemBase编号: 305199
• 分子式: C28H40O6
• 平均质量: 472.6136
• 单一同位素质量: 472.282489
• SMILES: [C@H]12C(=C[C@@H](CC[C@H]1C)C(C)(C)O)[C@@](CC2)(C)[C@H](c1c(c(c(c(c1O)C=O)O)C=O)O)CC(C)C
• Canonical SMILES: O=Cc1c(O)c(c(c(c1O)C=O)O)[C@@H]([C@@]1(C)CC[C@H]2C1=C[C@@H](CC[C@H]2C)C(O)(C)C)CC(C)C
• InChI: InChI=1S/C28H40O6/c1-15(2)11-22(23-25(32)19(13-29)24(31)20(14-30)26(23)33)28(6)10-9-18-16(3)7-8-17(12-21(18)28)27(4,5)34/h12-18,22,31-34H,7-11H2,1-6H3/t16-,17-,18-,22+,28+/m1/s1
• InChIKey: VUKIJLQDSQXHDI-HTBABXNNSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R)-1-[(1R,3aR,4R,7R)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
• IUPAC传统名: 5-[(1R)-1-[(1R,3aR,4R,7R)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
• 别名: Macrocarpal D

登记号

• CAS号: 142647-71-0

理论计算性质

• Acid pKa: 6.6616077
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 7.887812
• LogD (pH = 7.4): 6.9804273
• Log P: 7.9166703
• 摩尔折射率: 136.0885 cm^3
• 极化性: 51.61751 Å^3
• 极化表面积: 115.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder