5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-en-1-yl)-1,4-dihydronaphthalene-1,4-dione

• ChemBase编号: 187254
• 分子式: C16H16O5
• 平均质量: 288.29524
• 单一同位素质量: 288.09977361
• SMILES: C1(=O)C(=CC(=O)c2c1c(ccc2O)O)C(CC=C(C)C)O
• Canonical SMILES: CC(=CCC(C1=CC(=O)c2c(C1=O)c(O)ccc2O)O)C
• InChI: InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3
• InChIKey: NEZONWMXZKDMKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-en-1-yl)-1,4-dihydronaphthalene-1,4-dione
• IUPAC传统名: 5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-en-1-yl)naphthalene-1,4-dione
• 别名: 5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)Naphthalene-1,4-dione

登记号

• CAS号: 54952-43-1
• PubChem SID: 164243164
• PubChem CID: 5208

理论计算性质

• Acid pKa: 8.493785
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.0112047
• LogD (pH = 7.4): 2.9782586
• Log P: 3.011641
• 摩尔折射率: 79.8202 cm^3
• 极化性: 29.49615 Å^3
• 极化表面积: 94.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%
• 分类: Rare Genuine Natural Compounds