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

• ChemBase编号: 227532
• 分子式: C25H22O6S
• 平均质量: 450.50358
• 单一同位素质量: 450.11370942
• SMILES: c1(c(c(=O)cc(o1)CSc1ccccc1)O)C(C1=Cc2c(OC1)cccc2)CC(=O)OC
• Canonical SMILES: COC(=O)CC(c1oc(CSc2ccccc2)cc(=O)c1O)C1=Cc2c(OC1)cccc2
• InChI: InChI=1S/C25H22O6S/c1-29-23(27)13-20(17-11-16-7-5-6-10-22(16)30-14-17)25-24(28)21(26)12-18(31-25)15-32-19-8-3-2-4-9-19/h2-12,20,28H,13-15H2,1H3
• InChIKey: AJSAADDHVVABEM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283442
• PubChem CID: 71754661

理论计算性质

• Acid pKa: 4.95109
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.137937
• LogD (pH = 7.4): 1.7317233
• Log P: 3.786877
• 摩尔折射率: 126.5469 cm^3
• 极化性: 47.631805 Å^3
• 极化表面积: 82.06 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