ethyl 5-[2-(2,4-dihydroxy-5-propylphenyl)-2-oxoethyl]furan-2-carboxylate

• ChemBase编号: 185816
• 分子式: C18H20O6
• 平均质量: 332.3478
• 单一同位素质量: 332.12598836
• SMILES: c1(C(=O)Cc2oc(C(=O)OCC)cc2)c(cc(c(c1)CCC)O)O
• Canonical SMILES: CCOC(=O)c1ccc(o1)CC(=O)c1cc(CCC)c(cc1O)O
• InChI: InChI=1S/C18H20O6/c1-3-5-11-8-13(16(21)10-14(11)19)15(20)9-12-6-7-17(24-12)18(22)23-4-2/h6-8,10,19,21H,3-5,9H2,1-2H3
• InChIKey: QTTFMEHZDLTCDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[2-(2,4-dihydroxy-5-propylphenyl)-2-oxoethyl]furan-2-carboxylate
• IUPAC传统名: ethyl 5-[2-(2,4-dihydroxy-5-propylphenyl)-2-oxoethyl]furan-2-carboxylate

登记号

• PubChem SID: 164241726
• PubChem CID: 765919

理论计算性质

• Acid pKa: 8.096588
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.150103
• LogD (pH = 7.4): 4.072105
• Log P: 4.151194
• 摩尔折射率: 88.43 cm^3
• 极化性: 33.502922 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 8
• 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