methyl 3-{3-hydroxy-4-oxo-6-[(phenylsulfanyl)methyl]-4H-pyran-2-yl}-3-(4-methoxyphenyl)propanoate

• ChemBase编号: 227928
• 分子式: C23H22O6S
• 平均质量: 426.48218
• 单一同位素质量: 426.11370942
• SMILES: c1(c(c(=O)cc(o1)CSc1ccccc1)O)C(CC(=O)OC)c1ccc(cc1)OC
• Canonical SMILES: COC(=O)CC(c1oc(CSc2ccccc2)cc(=O)c1O)c1ccc(cc1)OC
• InChI: InChI=1S/C23H22O6S/c1-27-16-10-8-15(9-11-16)19(13-21(25)28-2)23-22(26)20(24)12-17(29-23)14-30-18-6-4-3-5-7-18/h3-12,19,26H,13-14H2,1-2H3
• InChIKey: JBYWITBQUNXHMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{3-hydroxy-4-oxo-6-[(phenylsulfanyl)methyl]-4H-pyran-2-yl}-3-(4-methoxyphenyl)propanoate
• IUPAC传统名: methyl 3-{3-hydroxy-4-oxo-6-[(phenylsulfanyl)methyl]pyran-2-yl}-3-(4-methoxyphenyl)propanoate

登记号

• PubChem SID: 164283838
• PubChem CID: 71755048

理论计算性质

• Acid pKa: 9.117835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6956894
• LogD (pH = 7.4): 3.6875587
• Log P: 3.695794
• 摩尔折射率: 118.4329 cm^3
• 极化性: 44.846928 Å^3
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 9
• 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