(1R,2S,4R)-1,5,5-trimethylbicyclo[2.2.1]heptan-2-yl 3-hydroxybenzoate hydrochloride

• ChemBase编号: 205622
• 分子式: C17H23ClO3
• 平均质量: 310.81572
• 单一同位素质量: 310.13357228
• SMILES: [C@@]12([C@@H](OC(=O)c3cc(O)ccc3)C[C@@H](C(C1)(C)C)C2)C.Cl
• Canonical SMILES: Oc1cccc(c1)C(=O)O[C@H]1C[C@@H]2C[C@]1(C)CC2(C)C.Cl
• InChI: InChI=1S/C17H22O3.ClH/c1-16(2)10-17(3)9-12(16)8-14(17)20-15(19)11-5-4-6-13(18)7-11;/h4-7,12,14,18H,8-10H2,1-3H3;1H/t12-,14-,17+;/m0./s1
• InChIKey: NBPHULQJFIKDOC-DOZSWSKFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261532
• PubChem CID: 52993984

理论计算性质

• Acid pKa: 9.138059
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.181093
• LogD (pH = 7.4): 4.173379
• Log P: 4.1811924
• 摩尔折射率: 77.1172 cm^3
• 极化性: 30.46611 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds