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

• ChemBase编号: 185840
• 分子式: C18H16O4
• 平均质量: 296.31724
• 单一同位素质量: 296.10485899
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)c2c(c(c1)O)c(oc2C)C
• InChI: InChI=1S/C18H16O4/c1-10-17-15(19)8-13(9-16(20)18(17)11(2)22-10)12-4-6-14(21-3)7-5-12/h4-9,19H,1-3H3
• InChIKey: ZNBVMDQSJSQZRA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241750
• PubChem CID: 929161

理论计算性质

• Acid pKa: 7.8202534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5862744
• LogD (pH = 7.4): 2.448719
• Log P: 2.5883439
• 摩尔折射率: 86.6829 cm^3
• 极化性: 31.644459 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