5-[(1R)-1-[(1S,4S,6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde

• ChemBase编号: 305207
• 分子式: C28H40O6
• 平均质量: 472.6136
• 单一同位素质量: 472.282489
• SMILES: [C@H]1([C@H](c2c(c(c(c(c2O)C=O)O)C=O)O)CC(C)C)[C@]2(C(=C[C@@H](CC2)C(C)(C)O)[C@H](CC1)C)C
• Canonical SMILES: O=Cc1c(O)c([C@@H]([C@@H]2CC[C@@H](C3=C[C@@H](CC[C@@]23C)C(O)(C)C)C)CC(C)C)c(c(c1O)C=O)O
• InChI: InChI=1S/C28H40O6/c1-15(2)11-18(23-25(32)19(13-29)24(31)20(14-30)26(23)33)21-8-7-16(3)22-12-17(27(4,5)34)9-10-28(21,22)6/h12-18,21,31-34H,7-11H2,1-6H3/t16-,17+,18+,21-,28-/m0/s1
• InChIKey: XJNGQIYBMXBCRU-OJYZDUHBSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R)-1-[(1S,4S,6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
• IUPAC传统名: 5-[(1R)-1-[(1S,4S,6R,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
• 别名: Macrocarpal E

登记号

• CAS号: 142628-54-4

理论计算性质

• Acid pKa: 6.6868467
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 7.889398
• LogD (pH = 7.4): 7.0086894
• Log P: 7.9166703
• 摩尔折射率: 136.0885 cm^3
• 极化性: 51.617832 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