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

• ChemBase编号: 186548
• 分子式: C21H22O5
• 平均质量: 354.39638
• 单一同位素质量: 354.1467238
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OCC)c1cc(c(cc1)O)OCC
• Canonical SMILES: CCOc1cc(ccc1O)c1cc(OCC)c2c(c(=O)c1)c(oc2C)C
• InChI: InChI=1S/C21H22O5/c1-5-24-18-10-14(7-8-16(18)22)15-9-17(23)20-12(3)26-13(4)21(20)19(11-15)25-6-2/h7-11,22H,5-6H2,1-4H3
• InChIKey: BPUQLIVFGSBKRR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242458
• PubChem CID: 1147077

理论计算性质

• Acid pKa: 9.367919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1111631
• LogD (pH = 7.4): 3.1066024
• Log P: 3.1112218
• 摩尔折射率: 102.9122 cm^3
• 极化性: 37.85149 Å^3
• 极化表面积: 68.9 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: Derivatives & analogs of Natural Compounds