(2R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 4-hydroxy-3-methoxybenzoate

• ChemBase编号: 204082
• 分子式: C18H24O4
• 平均质量: 304.38076
• 单一同位素质量: 304.16745925
• SMILES: C12(C(C(C[C@H]1OC(=O)c1cc(c(cc1)O)OC)CC2)(C)C)C
• Canonical SMILES: COc1cc(ccc1O)C(=O)O[C@@H]1CC2C(C1(C)CC2)(C)C
• InChI: InChI=1S/C18H24O4/c1-17(2)12-7-8-18(17,3)15(10-12)22-16(20)11-5-6-13(19)14(9-11)21-4/h5-6,9,12,15,19H,7-8,10H2,1-4H3/t12?,15-,18?/m1/s1
• InChIKey: KTOAGBIQQPGNIR-HBSPSFQMSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 4-hydroxy-3-methoxybenzoate
• IUPAC传统名: (2R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 4-hydroxy-3-methoxybenzoate

登记号

• PubChem SID: 164259992
• PubChem CID: 16401048

理论计算性质

• Acid pKa: 8.990443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0233817
• LogD (pH = 7.4): 4.012595
• 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: Genuine Natural Compounds