8-hydroxy-1,3-dimethyl-6-(3,4,5-trimethoxyphenyl)-4H-cyclohepta[c]furan-4-one

• ChemBase编号: 187105
• 分子式: C20H20O6
• 平均质量: 356.3692
• 单一同位素质量: 356.12598836
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cc(=O)c2c(c(c1)O)c(oc2C)C
• InChI: InChI=1S/C20H20O6/c1-10-18-14(21)6-12(7-15(22)19(18)11(2)26-10)13-8-16(23-3)20(25-5)17(9-13)24-4/h6-9,21H,1-5H3
• InChIKey: JCHNOJGFDLLXAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-hydroxy-1,3-dimethyl-6-(3,4,5-trimethoxyphenyl)-4H-cyclohepta[c]furan-4-one
• IUPAC传统名: 8-hydroxy-1,3-dimethyl-6-(3,4,5-trimethoxyphenyl)cyclohepta[c]furan-4-one

登记号

• PubChem SID: 164243015
• PubChem CID: 1757290

理论计算性质

• Acid pKa: 7.668237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2700675
• LogD (pH = 7.4): 2.0860484
• Log P: 2.2730012
• 摩尔折射率: 99.6093 cm^3
• 极化性: 36.71125 Å^3
• 极化表面积: 78.13 Å^2
• 可自由旋转的化学键: 4
• 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