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

• ChemBase编号: 228150
• 分子式: C22H20O6S
• 平均质量: 412.4556
• 单一同位素质量: 412.09805936
• SMILES: c1(c(c(=O)cc(o1)CSc1ccccc1)O)C(CC(=O)OC)c1ccc(cc1)O
• Canonical SMILES: COC(=O)CC(c1oc(CSc2ccccc2)cc(=O)c1O)c1ccc(cc1)O
• InChI: InChI=1S/C22H20O6S/c1-27-20(25)12-18(14-7-9-15(23)10-8-14)22-21(26)19(24)11-16(28-22)13-29-17-5-3-2-4-6-17/h2-11,18,23,26H,12-13H2,1H3
• InChIKey: UANKLZPKJDEFFV-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-hydroxyphenyl)propanoate
• IUPAC传统名: methyl 3-{3-hydroxy-4-oxo-6-[(phenylsulfanyl)methyl]pyran-2-yl}-3-(4-hydroxyphenyl)propanoate

登记号

• PubChem SID: 164284060
• PubChem CID: 71755267

理论计算性质

• Acid pKa: 8.939877
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5497427
• LogD (pH = 7.4): 3.5375025
• Log P: 3.5499
• 摩尔折射率: 113.9506 cm^3
• 极化性: 42.938442 Å^3
• 极化表面积: 93.06 Å^2
• 可自由旋转的化学键: 8
• 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