methyl 3-(6-{[(2,5-dimethylphenyl)sulfanyl]methyl}-3-hydroxy-4-oxo-4H-pyran-2-yl)-3-(4-hydroxyphenyl)propanoate

• ChemBase编号: 228017
• 分子式: C24H24O6S
• 平均质量: 440.50876
• 单一同位素质量: 440.12935949
• SMILES: c1(c(c(=O)cc(o1)CSc1c(ccc(c1)C)C)O)C(CC(=O)OC)c1ccc(cc1)O
• Canonical SMILES: COC(=O)CC(c1oc(CSc2cc(C)ccc2C)cc(=O)c1O)c1ccc(cc1)O
• InChI: InChI=1S/C24H24O6S/c1-14-4-5-15(2)21(10-14)31-13-18-11-20(26)23(28)24(30-18)19(12-22(27)29-3)16-6-8-17(25)9-7-16/h4-11,19,25,28H,12-13H2,1-3H3
• InChIKey: UHJHLJMNANDWCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(6-{[(2,5-dimethylphenyl)sulfanyl]methyl}-3-hydroxy-4-oxo-4H-pyran-2-yl)-3-(4-hydroxyphenyl)propanoate
• IUPAC传统名: methyl 3-(6-{[(2,5-dimethylphenyl)sulfanyl]methyl}-3-hydroxy-4-oxopyran-2-yl)-3-(4-hydroxyphenyl)propanoate

登记号

• PubChem SID: 164283927
• PubChem CID: 71755136

理论计算性质

• Acid pKa: 8.951057
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.5765896
• LogD (pH = 7.4): 4.564657
• Log P: 4.5767426
• 摩尔折射率: 124.033 cm^3
• 极化性: 46.462227 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