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

• ChemBase编号: 185718
• 分子式: C19H18O5
• 平均质量: 326.34322
• 单一同位素质量: 326.11542368
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1cc(=O)c2c(c(c1)O)c(oc2C)C
• InChI: InChI=1S/C19H18O5/c1-10-18-14(20)7-13(8-15(21)19(18)11(2)24-10)12-5-6-16(22-3)17(9-12)23-4/h5-9,20H,1-4H3
• InChIKey: KFVLFOPPLVSOCX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241628
• PubChem CID: 804399

理论计算性质

• Acid pKa: 7.736001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4281614
• LogD (pH = 7.4): 2.2662249
• Log P: 2.4306724
• 摩尔折射率: 93.1461 cm^3
• 极化性: 34.174583 Å^3
• 极化表面积: 68.9 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