4-methoxy-6-(2-phenylethenyl)-2H-pyran-2-one

• ChemBase编号: 126912
• 分子式: C14H12O3
• 平均质量: 228.24328
• 单一同位素质量: 228.07864424
• SMILES: O=c1oc(cc(OC)c1)/C=C/c1ccccc1
• Canonical SMILES: COc1cc(/C=C/c2ccccc2)oc(=O)c1
• InChI: InChI=1S/C14H12O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-10H,1H3
• InChIKey: DKKJNZYHGRUXBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-(2-phenylethenyl)-2H-pyran-2-one; 4-methoxy-6-[(E)-2-phenylethenyl]-2H-pyran-2-one
• IUPAC传统名: desmethoxyyangonin
• 别名: 5,6-Dehydrokawain; 4-methoxy-6-[(E)-2-phenylvinyl]-2-pyranone; Desmethoxyyangonin; Desmethoxyyangonin; 5,6-Dehydrokawain; 4-Methoxy-6-[(1E)-2-phenylethenyl]-2H-pyran-2-one; (E)-4-Methoxy-6-styryl-2H-pyran-2-one; 5,6-Dehydrokavain; Demethoxyyangonin; NSC 112161; NSC 68686; trans-5,6-Dehydrokawain; Desmethoxy Yangonin

登记号

• CAS号: 15345-89-8
• PubChem SID: 162221238
• PubChem CID: 5273621
• CHEMBL: 254218
• Chemspider ID: 4438012
• 维基百科标题: Desmethoxyyangonin

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.63949
• LogD (pH = 7.4): 2.63949
• Log P: 2.63949
• 摩尔折射率: 68.7407 cm^3
• 极化性: 25.136261 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder; white to faint yellow powder
• 熔点: 148°C
• 沸点: 440°C
• 密度: 1.18 g/mL

详细说明

Toronto Research Chemicals - D290670

The microsomal metabolite of Yangonin (Y100550).

参考文献

• Johnson, B., et al.: Chem. Res. Toxicol., 16, 733 (2003)
• Mathews, J., et al.: Drug Metab. Dispos., 33, 1555 (2003)
• Zou, L., et al.: Planta Medica, 71, 142 (2003)