6-(3,4-dihydroxyphenyl)-8-ethoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-one

• ChemBase编号: 185647
• 分子式: C19H18O5
• 平均质量: 326.34322
• 单一同位素质量: 326.11542368
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OCC)c1cc(c(cc1)O)O
• Canonical SMILES: CCOc1cc(cc(=O)c2c1c(C)oc2C)c1ccc(c(c1)O)O
• InChI: InChI=1S/C19H18O5/c1-4-23-17-9-13(12-5-6-14(20)15(21)7-12)8-16(22)18-10(2)24-11(3)19(17)18/h5-9,20-21H,4H2,1-3H3
• InChIKey: XNTCTTULQBTOJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3,4-dihydroxyphenyl)-8-ethoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-one
• IUPAC传统名: 6-(3,4-dihydroxyphenyl)-8-ethoxy-1,3-dimethylcyclohepta[c]furan-4-one

登记号

• PubChem SID: 164241557
• PubChem CID: 715464

理论计算性质

• Acid pKa: 8.891312
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6083446
• LogD (pH = 7.4): 2.5948231
• Log P: 2.6085198
• 摩尔折射率: 93.6813 cm^3
• 极化性: 34.10477 Å^3
• 极化表面积: 79.9 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

• 分类: Derivatives & analogs of Natural Compounds