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

• ChemBase编号: 227455
• 分子式: C23H24O8
• 平均质量: 428.43186
• 单一同位素质量: 428.14711773
• SMILES: c1(C(c2c(c(=O)cc(o2)C)O)c2cc(c(OC(C)C)cc2)OC)c(c(=O)cc(o1)C)O
• Canonical SMILES: COc1cc(ccc1OC(C)C)C(c1oc(C)cc(=O)c1O)c1oc(C)cc(=O)c1O
• InChI: InChI=1S/C23H24O8/c1-11(2)29-17-7-6-14(10-18(17)28-5)19(22-20(26)15(24)8-12(3)30-22)23-21(27)16(25)9-13(4)31-23/h6-11,19,26-27H,1-5H3
• InChIKey: LUWWYDPIKHYRIA-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-(propan-2-yloxy)phenyl]methyl]-6-methyl-4H-pyran-4-one
• IUPAC传统名: 3-hydroxy-2-[(3-hydroxy-6-methyl-4-oxopyran-2-yl)(4-isopropoxy-3-methoxyphenyl)methyl]-6-methylpyran-4-one

登记号

• PubChem SID: 164283365
• PubChem CID: 71754585

理论计算性质

• Acid pKa: 8.553288
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.7426043
• LogD (pH = 7.4): 2.7131443
• Log P: 2.742988
• 摩尔折射率: 119.0866 cm^3
• 极化性: 43.390633 Å^3
• 极化表面积: 111.52 Å^2
• 可自由旋转的化学键: 6
• 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