2-(2,2-dimethyloxan-4-yl)-5-hydroxy-1-(2-methoxyphenyl)pentan-1-one

• ChemBase编号: 183443
• 分子式: C19H28O4
• 平均质量: 320.42322
• 单一同位素质量: 320.19875938
• SMILES: C(=O)(c1c(OC)cccc1)C(C1CC(OCC1)(C)C)CCCO
• Canonical SMILES: OCCCC(C(=O)c1ccccc1OC)C1CCOC(C1)(C)C
• InChI: InChI=1S/C19H28O4/c1-19(2)13-14(10-12-23-19)15(8-6-11-20)18(21)16-7-4-5-9-17(16)22-3/h4-5,7,9,14-15,20H,6,8,10-13H2,1-3H3
• InChIKey: RGGBBFDNXPKSLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethyloxan-4-yl)-5-hydroxy-1-(2-methoxyphenyl)pentan-1-one
• IUPAC传统名: 2-(2,2-dimethyloxan-4-yl)-5-hydroxy-1-(2-methoxyphenyl)pentan-1-one

登记号

• PubChem SID: 164239353
• PubChem CID: 3582747

理论计算性质

• Acid pKa: 16.855503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.675426
• LogD (pH = 7.4): 2.675426
• Log P: 2.675426
• 摩尔折射率: 91.012 cm^3
• 极化性: 35.580215 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 7
• 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