sodium 1-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]cyclopentane-1-carboxylate

• ChemBase编号: 188694
• 分子式: C15H19NaO5
• 平均质量: 302.29813
• 单一同位素质量: 302.11301799
• SMILES: c1(C2(C(=O)[O-])CCCC2)cc(c(cc1CO)OC)OC.[Na+]
• Canonical SMILES: COc1cc(c(cc1OC)CO)C1(CCCC1)C(=O)[O-].[Na+]
• InChI: InChI=1S/C15H20O5.Na/c1-19-12-7-10(9-16)11(8-13(12)20-2)15(14(17)18)5-3-4-6-15;/h7-8,16H,3-6,9H2,1-2H3,(H,17,18);/q;+1/p-1
• InChIKey: JONAUHXIGBYYKE-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 1-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]cyclopentane-1-carboxylate
• IUPAC传统名: sodium 1-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]cyclopentane-1-carboxylate

登记号

• PubChem SID: 164244604
• PubChem CID: 23689882

理论计算性质

• Acid pKa: 3.900208
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44721895
• LogD (pH = 7.4): -1.16077
• Log P: 2.0527139
• 摩尔折射率: 84.4203 cm^3
• 极化性: 28.577341 Å^3
• 极化表面积: 78.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

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