3-{[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl}-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione

• ChemBase编号: 126202
• 分子式: C22H30O4
• 平均质量: 358.4712
• 单一同位素质量: 358.21440944
• SMILES: COC1=CC(=O)C(=C(C[C@@]2(C)CC[C@@]3(C)[C@@H](CCC=C3C)[C@H]2C)C1=O)O
• Canonical SMILES: COC1=CC(=O)C(=C(C1=O)C[C@@]1(C)CC[C@]2([C@H]([C@H]1C)CCC=C2C)C)O
• InChI: InChI=1S/C22H30O4/c1-13-7-6-8-16-14(2)21(3,9-10-22(13,16)4)12-15-19(24)17(23)11-18(26-5)20(15)25/h7,11,14,16,24H,6,8-10,12H2,1-5H3/t14-,16+,21-,22-/m1/s1
• InChIKey: PYUXUMSQSVWNDS-NSAJDELNSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl}-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
• IUPAC传统名: bolinaquinone
• 别名: Bolinaquinone; Bolinaquinone

登记号

• PubChem SID: 162220543
• PubChem CID: 10066979
• CHEMBL: 477692
• Chemspider ID: 8242519
• 维基百科标题: Bolinaquinone

理论计算性质

• Acid pKa: 8.368774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3087287
• LogD (pH = 7.4): 4.265003
• Log P: 4.309315
• 摩尔折射率: 105.2177 cm^3
• 极化性: 39.79424 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true