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

• ChemBase编号: 227652
• 分子式: C23H22O7S
• 平均质量: 442.48158
• 单一同位素质量: 442.10862404
• SMILES: c1(c(c(=O)cc(o1)CSc1cc(OC)ccc1)O)C(CC(=O)OC)c1ccc(cc1)O
• Canonical SMILES: COC(=O)CC(c1oc(CSc2cccc(c2)OC)cc(=O)c1O)c1ccc(cc1)O
• InChI: InChI=1S/C23H22O7S/c1-28-16-4-3-5-18(10-16)31-13-17-11-20(25)22(27)23(30-17)19(12-21(26)29-2)14-6-8-15(24)9-7-14/h3-11,19,24,27H,12-13H2,1-2H3
• InChIKey: HKVKWGWLBJTYSG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283562
• PubChem CID: 71754777

理论计算性质

• Acid pKa: 8.815364
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.392019
• LogD (pH = 7.4): 3.375777
• Log P: 3.3922288
• 摩尔折射率: 120.4138 cm^3
• 极化性: 45.47298 Å^3
• 极化表面积: 102.29 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