基本情報
- CAS
337513-52-7- 標準SMILES
CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(F)cc2)=C(O)C1- InChIKey
DBYOXFVNEREKNV-UHFFFAOYSA-N- 分子式
- C23H27FO4
- 平均分子量
- 386.5 g/mol
- 単同位体質量
- 386.1893375
名称と識別子
- 優先名称
- 2-[(4-Fluorophenyl)(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
- IUPAC
- 2-[(4-fluorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
- 英語名
- 2-((4-FLUOROPHENYL)(6-HYDROXY-4,4-DIMETHYL-2-OXOCYCLOHEX-1-ENYL)METHYL)-3-HYDROXY-5,5-DIMETHYLCYCLOHEX-2-EN-1-ONE
- 分子式
- C23H27FO4
- 分子量
- 386.46
名称と別名
337513-52-72-((4-fluorophenyl)(6-hydroxy-4,4-dimethyl-2-oxocyclohex-1-enyl)methyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one2-[(4-fluorophenyl)(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one2,2'-((4-Fluorophenyl)methylene)bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one)2-[(4-fluorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-oneMFCD01567673SCHEMBL31146971MNA51352STK150138AKOS001151775MS-10373Z108192870
名称をさらに表示
2-Cyclohexen-1-one, 2,2'-[(4-fluorophenyl)methylene]bis[3-hydroxy-5,5-dimethyl-2-((4-Fluorophenyl)(6-hydroxy-4,4-dimethyl-2-oxocyclohex-1-enyl)methyl)-3-hydroxy-5,5-dimethyl
2,2'-[(4-fluorophenyl)methanediyl]bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one)4-fluorophenyl-2,2'-methylene-bis(3-hydroxy-5,5-dimethyl-2-cyclohexen-1-one)2-[(4-fluorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxo-cyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethyl-cyclohex-2-en-1-one
物性
構造計算による物性
- XLogP
- 3.8
- 極性表面積
- 74.6 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 5
- 回転可能結合数
- 3
- 重原子数
- 28
- 形式電荷
- 0
- 複雑度
- 684
物理化学的性質
- 融点
- 187 · 187-189 °C
- 沸点
- 527.3 · 527.3±50.0 °C(Predicted)
- 比重(密度)
- 1.242 · 1.242±0.06 g/cm3(Predicted)
- 酸解離定数(Pka)
- 4.43 · 4.43±0.42(Predicted)
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