{1-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]cyclopentyl}methanol

• ChemBase编号: 200889
• 分子式: C15H22O4
• 平均质量: 266.33278
• 单一同位素质量: 266.15180918
• SMILES: c1(cc(c(cc1CO)OC)OC)C1(CO)CCCC1
• Canonical SMILES: OCC1(CCCC1)c1cc(OC)c(cc1CO)OC
• InChI: InChI=1S/C15H22O4/c1-18-13-7-11(9-16)12(8-14(13)19-2)15(10-17)5-3-4-6-15/h7-8,16-17H,3-6,9-10H2,1-2H3
• InChIKey: JDBWYHSNFFDAAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]cyclopentyl}methanol
• IUPAC传统名: {1-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]cyclopentyl}methanol

登记号

• PubChem SID: 164256799
• PubChem CID: 739188

理论计算性质

• Acid pKa: 14.6525135
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.58025
• LogD (pH = 7.4): 1.58025
• Log P: 1.58025
• 摩尔折射率: 73.6407 cm^3
• 极化性: 28.686243 Å^3
• 极化表面积: 58.92 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

• 分类: Rare Derivatives of Natural Compounds