4-methoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]-2H-pyran-2-one

• ChemBase编号: 130222
• 分子式: C15H14O4
• 平均质量: 258.26926
• 单一同位素质量: 258.08920893
• SMILES: COc1ccc(cc1)/C=C/c1cc(cc(=O)o1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/c1cc(OC)cc(=O)o1
• InChI: InChI=1S/C15H14O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-10H,1-2H3
• InChIKey: XLHIYUYCSMZCCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]-2H-pyran-2-one; 4-methoxy-6-[2-(4-methoxyphenyl)ethenyl]-2H-pyran-2-one
• IUPAC传统名: yangonin; 4-methoxy-6-[2-(4-methoxyphenyl)ethenyl]pyran-2-one
• 别名: 4-Methoxy-6-[(1E)-2-(4-methoxyphenyl)ethenyl]-2H-pyran-2-one; 4-Methoxy-6-[β-(p-anisyl)vinyl]-α-pyrone; 6-(p-Methoxystyryl)-4-methoxy-α-pyrone; Yangonin

登记号

• CAS号: 500-62-9
• PubChem SID: 162224502
• PubChem CID: 5281575
• CHEMBL: 1098658
• Chemspider ID: 4444896
• 维基百科标题: Yangonin

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4818187
• LogD (pH = 7.4): 2.4818187
• Log P: 2.4818187
• 摩尔折射率: 75.2039 cm^3
• 极化性: 27.653633 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - Y100550

A lactone isolated from the Kava plant (Piper methysticum). The active constituents of Kava are a group of approx. 18 compounds collectively referred to as kavalactones or kava pyrones. Kawain, dihydrokawain, methysticin, dihydromethysticin, yangonin, and

参考文献

• Keledjian, J., et al.: J. Pharm. Sci., 77, 1003 (1988)
• Clouatre, D., et al.: Toxicol. Lett., 150, 85 (1988)
• Mathews, J., et al.: Drug Metab. Dispos., 33, 1555 (1988)
• Clayton, N., et al.: Exp. Toxicol. Pathol., 58, 223 (1988)