(9R,9aS)-9a-hydroxy-9-(2-hydroxypropan-2-yl)-6-methyl-2-(propan-2-yl)-7,8,9,9a-tetrahydro-1H-phenalen-1-one

• ChemBase编号: 306105
• 分子式: C20H26O3
• 平均质量: 314.41864
• 单一同位素质量: 314.18819469
• SMILES: c12c(ccc3c1[C@](C(=O)C(=C3)C(C)C)([C@H](CC2)C(C)(C)O)O)C
• Canonical SMILES: CC(C1=Cc2ccc(c3c2[C@@](C1=O)(O)[C@H](CC3)C(O)(C)C)C)C
• InChI: InChI=1S/C20H26O3/c1-11(2)15-10-13-7-6-12(3)14-8-9-16(19(4,5)22)20(23,17(13)14)18(15)21/h6-7,10-11,16,22-23H,8-9H2,1-5H3/t16-,20+/m1/s1
• InChIKey: XXNOZMYDGBKUON-UZLBHIALSA-N

名称和登记号

名称

• IUPAC标准名: (9R,9aS)-9a-hydroxy-9-(2-hydroxypropan-2-yl)-6-methyl-2-(propan-2-yl)-7,8,9,9a-tetrahydro-1H-phenalen-1-one
• IUPAC传统名: (9R,9aS)-9a-hydroxy-9-(2-hydroxypropan-2-yl)-2-isopropyl-6-methyl-8,9-dihydro-7H-phenalen-1-one
• 别名: BBP02829

理论计算性质

• Acid pKa: 12.05549
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9241931
• LogD (pH = 7.4): 3.9241838
• Log P: 3.9241934
• 摩尔折射率: 92.9958 cm^3
• 极化性: 35.631035 Å^3
• 极化表面积: 57.53 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: Oil