3-[(4-ethenylphenyl)methoxy]-1-hydroxy-5-methyl-9H-xanthen-9-one

• ChemBase编号: 213424
• 分子式: C23H18O4
• 平均质量: 358.38662
• 单一同位素质量: 358.12050906
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OCc1ccc(C=C)cc1)c(ccc3)C
• Canonical SMILES: C=Cc1ccc(cc1)COc1cc(O)c2c(c1)oc1c(c2=O)cccc1C
• InChI: InChI=1S/C23H18O4/c1-3-15-7-9-16(10-8-15)13-26-17-11-19(24)21-20(12-17)27-23-14(2)5-4-6-18(23)22(21)25/h3-12,24H,1,13H2,2H3
• InChIKey: YTOOYMDBQOUPGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-ethenylphenyl)methoxy]-1-hydroxy-5-methyl-9H-xanthen-9-one
• IUPAC传统名: 3-[(4-ethenylphenyl)methoxy]-1-hydroxy-5-methylxanthen-9-one

登记号

• PubChem SID: 164269334
• PubChem CID: 6236168

理论计算性质

• Acid pKa: 9.525796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.1229596
• LogD (pH = 7.4): 6.1197877
• Log P: 6.123
• 摩尔折射率: 104.6005 cm^3
• 极化性: 39.9798 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds