(2S)-1,5,5-trimethylbicyclo[2.2.1]heptan-2-yl 4-hydroxy-3-methoxybenzoate

• ChemBase编号: 185851
• 分子式: C18H24O4
• 平均质量: 304.38076
• 单一同位素质量: 304.16745925
• SMILES: C12([C@@H](OC(=O)c3cc(c(cc3)O)OC)CC(C(C1)(C)C)C2)C
• Canonical SMILES: COc1cc(ccc1O)C(=O)O[C@H]1CC2CC1(C)CC2(C)C
• InChI: InChI=1S/C18H24O4/c1-17(2)10-18(3)9-12(17)8-15(18)22-16(20)11-5-6-13(19)14(7-11)21-4/h5-7,12,15,19H,8-10H2,1-4H3/t12?,15-,18?/m0/s1
• InChIKey: UYRQNTGJUQGOJG-KVIBHRHWSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1,5,5-trimethylbicyclo[2.2.1]heptan-2-yl 4-hydroxy-3-methoxybenzoate
• IUPAC传统名: (2S)-1,5,5-trimethylbicyclo[2.2.1]heptan-2-yl 4-hydroxy-3-methoxybenzoate

登记号

• PubChem SID: 164241761
• PubChem CID: 16396394

理论计算性质

• Acid pKa: 8.9904585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0233817
• LogD (pH = 7.4): 4.0125957
• Log P: 4.023521
• 摩尔折射率: 83.5804 cm^3
• 极化性: 32.991024 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds