2-[(3aS,4R,7R,7aS)-2-acetyl-7-methyl-3a,4,5,6,7,7a-hexahydro-1H-inden-4-yl]prop-2-enoic acid

• ChemBase编号: 305155
• 分子式: C15H20O3
• 平均质量: 248.3175
• 单一同位素质量: 248.1412445
• SMILES: C1C(=C[C@@H]2[C@@H]1[C@@H](CC[C@H]2C(=C)C(=O)O)C)C(=O)C
• Canonical SMILES: C[C@@H]1CC[C@H]([C@H]2[C@H]1CC(=C2)C(=O)C)C(=C)C(=O)O
• InChI: InChI=1S/C15H20O3/c1-8-4-5-12(9(2)15(17)18)14-7-11(10(3)16)6-13(8)14/h7-8,12-14H,2,4-6H2,1,3H3,(H,17,18)/t8-,12+,13+,14+/m1/s1
• InChIKey: PMOYOCRKHFXFGP-AIUZOBBOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3aS,4R,7R,7aS)-2-acetyl-7-methyl-3a,4,5,6,7,7a-hexahydro-1H-inden-4-yl]prop-2-enoic acid
• IUPAC传统名: 2-[(3aS,4R,7R,7aS)-2-acetyl-7-methyl-3a,4,5,6,7,7a-hexahydro-1H-inden-4-yl]prop-2-enoic acid
• 别名: BBP01571

理论计算性质

• Acid pKa: 4.7600484
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9628624
• LogD (pH = 7.4): 0.18645974
• Log P: 2.7747235
• 摩尔折射率: 69.9104 cm^3
• 极化性: 27.001963 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Oil