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

• ChemBase编号: 187136
• 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(cc2OC)c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)c1cc(=O)c2c(c(c1)OC)c(oc2C)C
• InChI: InChI=1S/C19H18O5/c1-10-18-15(21)7-13(9-17(23-4)19(18)11(2)24-10)12-5-6-14(20)16(8-12)22-3/h5-9,20H,1-4H3
• InChIKey: UWNPMEZLQWIMBD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243046
• PubChem CID: 649191

理论计算性质

• Acid pKa: 9.380842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3975492
• LogD (pH = 7.4): 2.393121
• Log P: 2.397606
• 摩尔折射率: 93.415 cm^3
• 极化性: 34.175255 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