2-[(2R,4aR,8S)-4a,8-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl]prop-2-enoic acid

• ChemBase编号: 304192
• 分子式: C15H22O2
• 平均质量: 234.33398
• 单一同位素质量: 234.16197994
• SMILES: C1C[C@@H](C2=C[C@@H](CC[C@]2(C1)C)C(=C)C(=O)O)C
• Canonical SMILES: OC(=O)C(=C)[C@@H]1CC[C@@]2(C(=C1)[C@@H](C)CCC2)C
• InChI: InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h9-10,12H,2,4-8H2,1,3H3,(H,16,17)/t10-,12+,15+/m0/s1
• InChIKey: PHYJIMYAZBSQFJ-JVLSTEMRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,4aR,8S)-4a,8-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl]prop-2-enoic acid
• IUPAC传统名: 2-[(2R,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]prop-2-enoic acid
• 别名: 5,11(13)-Eudesmadien-12-oic acid; Pterodontic acid

登记号

• CAS号: 185845-89-0

理论计算性质

• Acid pKa: 5.0401335
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1221883
• LogD (pH = 7.4): 1.3776805
• Log P: 3.7110019
• 摩尔折射率: 69.1696 cm^3
• 极化性: 26.92679 Å^3
• 极化表面积: 37.3 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: Powder