(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

• ChemBase编号: 305044
• 分子式: C19H24O3
• 平均质量: 300.39206
• 单一同位素质量: 300.17254463
• SMILES: C1C[C@H]2C[C@H]([C@]1(C)C2(C)C)OC(=O)/C=C/c1ccc(cc1)O
• Canonical SMILES: O=C(O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C)/C=C/c1ccc(cc1)O
• InChI: InChI=1S/C19H24O3/c1-18(2)14-10-11-19(18,3)16(12-14)22-17(21)9-6-13-4-7-15(20)8-5-13/h4-9,14,16,20H,10-12H2,1-3H3/b9-6+/t14-,16+,19+/m0/s1
• InChIKey: QDCGSCBAIQIGDY-NPEXALCXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
• IUPAC传统名: (1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
• 别名: Biondinin C

登记号

• CAS号: 55511-08-5

理论计算性质

• Acid pKa: 9.398614
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.719729
• LogD (pH = 7.4): 4.7154737
• Log P: 4.7197833
• 摩尔折射率: 86.8629 cm^3
• 极化性: 34.009586 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Solid