8-methoxy-1,3-dimethyl-6-{4-[2-(5-methylfuran-2-yl)-2-oxoethoxy]phenyl}-4H-cyclohepta[c]furan-4-one

• ChemBase编号: 216430
• 分子式: C25H22O6
• 平均质量: 418.43858
• 单一同位素质量: 418.14163842
• SMILES: c12c(c(oc1C)C)c(=O)cc(cc2OC)c1ccc(OCC(=O)c2oc(cc2)C)cc1
• Canonical SMILES: COc1cc(cc(=O)c2c1c(C)oc2C)c1ccc(cc1)OCC(=O)c1ccc(o1)C
• InChI: InChI=1S/C25H22O6/c1-14-5-10-22(30-14)21(27)13-29-19-8-6-17(7-9-19)18-11-20(26)24-15(2)31-16(3)25(24)23(12-18)28-4/h5-12H,13H2,1-4H3
• InChIKey: QMIXNUCXXYUHSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-1,3-dimethyl-6-{4-[2-(5-methylfuran-2-yl)-2-oxoethoxy]phenyl}-4H-cyclohepta[c]furan-4-one
• IUPAC传统名: 8-methoxy-1,3-dimethyl-6-{4-[2-(5-methylfuran-2-yl)-2-oxoethoxy]phenyl}cyclohepta[c]furan-4-one

登记号

• PubChem SID: 164272340
• PubChem CID: 8016100

理论计算性质

• Acid pKa: 15.052339
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1932015
• LogD (pH = 7.4): 3.1932015
• Log P: 3.1932015
• 摩尔折射率: 118.8764 cm^3
• 极化性: 43.69789 Å^3
• 极化表面积: 78.88 Å^2
• 可自由旋转的化学键: 6
• 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