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

• ChemBase编号: 187263
• 分子式: C18H16O4
• 平均质量: 296.31724
• 单一同位素质量: 296.10485899
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OC)c1ccc(cc1)O
• Canonical SMILES: COc1cc(cc(=O)c2c1c(C)oc2C)c1ccc(cc1)O
• InChI: InChI=1S/C18H16O4/c1-10-17-15(20)8-13(12-4-6-14(19)7-5-12)9-16(21-3)18(17)11(2)22-10/h4-9,19H,1-3H3
• InChIKey: NRXYHWFLPSAUFP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243173
• PubChem CID: 715480

理论计算性质

• Acid pKa: 8.910463
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5551093
• LogD (pH = 7.4): 2.5421534
• Log P: 2.555277
• 摩尔折射率: 86.9518 cm^3
• 极化性: 31.645166 Å^3
• 极化表面积: 59.67 Å^2
• 可自由旋转的化学键: 2
• 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