3-hydroxy-2-[(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-6-methyl-4H-pyran-4-one

• ChemBase编号: 227953
• 分子式: C24H26O8
• 平均质量: 442.45844
• 单一同位素质量: 442.16276779
• SMILES: c1(C(c2c(c(=O)cc(o2)C)O)c2cc(c(OCC(C)C)cc2)OC)c(c(=O)cc(o1)C)O
• Canonical SMILES: COc1cc(ccc1OCC(C)C)C(c1oc(C)cc(=O)c1O)c1oc(C)cc(=O)c1O
• InChI: InChI=1S/C24H26O8/c1-12(2)11-30-18-7-6-15(10-19(18)29-5)20(23-21(27)16(25)8-13(3)31-23)24-22(28)17(26)9-14(4)32-24/h6-10,12,20,27-28H,11H2,1-5H3
• InChIKey: NHEPUHGXNPWFPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-2-[(3-hydroxy-6-methyl-4-oxo-4H-pyran-2-yl)[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-6-methyl-4H-pyran-4-one
• IUPAC传统名: 3-hydroxy-2-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-6-methylpyran-4-one

登记号

• PubChem SID: 164283863
• PubChem CID: 71755073

理论计算性质

• Acid pKa: 8.599172
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 3.213563
• LogD (pH = 7.4): 3.187
• Log P: 3.2139084
• 摩尔折射率: 123.6634 cm^3
• 极化性: 45.223957 Å^3
• 极化表面积: 111.52 Å^2
• 可自由旋转的化学键: 7
• 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