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

• ChemBase编号: 227618
• 分子式: C24H24O7S
• 平均质量: 456.50816
• 单一同位素质量: 456.12427411
• SMILES: c1(c(c(=O)cc(o1)CSc1ccccc1)O)C(c1cc(c(cc1)OC)OC)CC(=O)OC
• Canonical SMILES: COC(=O)CC(c1oc(CSc2ccccc2)cc(=O)c1O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C24H24O7S/c1-28-20-10-9-15(11-21(20)29-2)18(13-22(26)30-3)24-23(27)19(25)12-16(31-24)14-32-17-7-5-4-6-8-17/h4-12,18,27H,13-14H2,1-3H3
• InChIKey: SHMAMWZQRLAKMB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283528
• PubChem CID: 71754740

理论计算性质

• Acid pKa: 9.034817
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5379963
• LogD (pH = 7.4): 3.5281723
• Log P: 3.538123
• 摩尔折射率: 124.8961 cm^3
• 极化性: 47.379906 Å^3
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 10
• 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