3-hydroxy-5-(4-hydroxy-4-methylpentyl)-6-methyl-2-(propan-2-yl)-1,4-dihydronaphthalene-1,4-dione

• ChemBase编号: 305960
• 分子式: C20H26O4
• 平均质量: 330.41804
• 单一同位素质量: 330.18310931
• SMILES: C(c1c2C(=O)C(=C(C(=O)c2ccc1C)C(C)C)O)CCC(C)(C)O
• Canonical SMILES: CC(C1=C(O)C(=O)c2c(C1=O)ccc(c2CCCC(O)(C)C)C)C
• InChI: InChI=1S/C20H26O4/c1-11(2)15-17(21)14-9-8-12(3)13(7-6-10-20(4,5)24)16(14)19(23)18(15)22/h8-9,11,22,24H,6-7,10H2,1-5H3
• InChIKey: SETMNJMIFBZFHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-5-(4-hydroxy-4-methylpentyl)-6-methyl-2-(propan-2-yl)-1,4-dihydronaphthalene-1,4-dione
• IUPAC传统名: 3-hydroxy-5-(4-hydroxy-4-methylpentyl)-2-isopropyl-6-methylnaphthalene-1,4-dione
• 别名: 4-Hydroxysapriparaquinone

登记号

• CAS号: 120278-25-3

理论计算性质

• LogD (pH = 7.4): 2.312294
• Log P: 3.7238204
• 摩尔折射率: 96.5284 cm^3
• 极化性: 36.32578 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 6.0023227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6050866

分子性质

理化性质

• 外观: Orange powder