6-acetyl-5-hydroxy-2-methoxy-7-methyl-1,4-dihydronaphthalene-1,4-dione

• ChemBase编号: 305531
• 分子式: C14H12O5
• 平均质量: 260.24208
• 单一同位素质量: 260.06847348
• SMILES: c1(c(c(c2c(c1)C(=O)C(=CC2=O)OC)O)C(=O)C)C
• Canonical SMILES: COC1=CC(=O)c2c(C1=O)cc(c(c2O)C(=O)C)C
• InChI: InChI=1S/C14H12O5/c1-6-4-8-12(14(18)11(6)7(2)15)9(16)5-10(19-3)13(8)17/h4-5,18H,1-3H3
• InChIKey: SSHJHOVVYKCJJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-acetyl-5-hydroxy-2-methoxy-7-methyl-1,4-dihydronaphthalene-1,4-dione
• IUPAC传统名: 6-acetyl-5-hydroxy-2-methoxy-7-methylnaphthalene-1,4-dione
• 别名: 2-Methoxystypandrone

登记号

• CAS号: 85122-21-0

理论计算性质

• Acid pKa: 8.031096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1547267
• LogD (pH = 7.4): 2.0657003
• Log P: 2.1559913
• 摩尔折射率: 70.3267 cm^3
• 极化性: 25.52836 Å^3
• 极化表面积: 80.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Red powder