3-hydroxy-2-[(1R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylcyclohexa-2,5-diene-1,4-dione

• ChemBase编号: 127729
• 分子式: C21H28O3
• 平均质量: 328.44522
• 单一同位素质量: 328.20384476
• SMILES: O=C1C(=C(C(=O)C=C1CCCCC)[C@@H]1C=C(CC[C@H]1C(=C)C)C)O
• Canonical SMILES: CCCCCC1=CC(=O)C(=C(C1=O)O)[C@@H]1C=C(C)CC[C@H]1C(=C)C
• InChI: InChI=1S/C21H28O3/c1-5-6-7-8-15-12-18(22)19(21(24)20(15)23)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,24H,2,5-10H2,1,3-4H3/t16-,17+/m0/s1
• InChIKey: WDXXEUARVHTWQF-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-2-[(1R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylcyclohexa-2,5-diene-1,4-dione
• IUPAC传统名: 3-hydroxy-2-[(1R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylcyclohexa-2,5-diene-1,4-dione
• 别名: HU-331

登记号

• CAS号: 137252-25-6
• PubChem SID: 162222047
• PubChem CID: 11393311; 126249
• Chemspider ID: 9568213
• 维基百科标题: HU-331

理论计算性质

• Acid pKa: 8.866102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.2286134
• LogD (pH = 7.4): 5.2142043
• Log P: 5.2288003
• 摩尔折射率: 100.1391 cm^3
• 极化性: 37.75317 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false