2-[(1R,4R,4aS,8aS)-4,7-dimethyl-8-oxo-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]prop-2-enoic acid

• ChemBase编号: 305091
• 分子式: C15H20O3
• 平均质量: 248.3175
• 单一同位素质量: 248.1412445
• SMILES: C1=C(C(=O)[C@H]2[C@@H](C1)[C@@H](CC[C@H]2C(=C)C(=O)O)C)C
• Canonical SMILES: C[C@@H]1CC[C@H]([C@@H]2[C@H]1CC=C(C2=O)C)C(=C)C(=O)O
• InChI: InChI=1S/C15H20O3/c1-8-4-7-12(10(3)15(17)18)13-11(8)6-5-9(2)14(13)16/h5,8,11-13H,3-4,6-7H2,1-2H3,(H,17,18)/t8-,11+,12+,13+/m1/s1
• InChIKey: BWAZDGQNQKQYSN-YJRXYDGGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-8-oxo-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]prop-2-enoic acid
• IUPAC传统名: 2-[(1R,4R,4aS,8aS)-4,7-dimethyl-8-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid
• 别名: BBP01484

理论计算性质

• Acid pKa: 4.7597423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4745383
• LogD (pH = 7.4): 0.6981238
• Log P: 3.2866578
• 摩尔折射率: 69.9622 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: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Oil