Chem
J-GLOBAL ID：200907096765730802   Nikkaji number：J897.321K

(3S)-2,2-Dimethyl-3-[(2α-hydroxycyclohexan-1α-yl)oxy]-5-phenyl-4-pentynoic acid ethyl ester

(3S)-2,2-ジメチル-3-[(2α-ヒドロキシシクロヘキサン-1α-イル)オキシ]-5-フェニル-4-ペンチン酸エチル
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C21H28O4
Molecular formula furigana： C21-H28-O4
Molecular weight： 344.451
InChI： InChI=1S/C21H28O4/c1-4-24-20(23)21(2,3)19(15-14-16-10-6-5-7-11-16)25-18-13-9-8-12-17(18)22/h5-7,10-11,17-19,22H,4,8-9,12-13H2,1-3H3/t17-,18+,19+/m1/s1
InChI key： GVRWDRBQVZUPDZ-QYZOEREBSA-N
SMILES： CCOC(=O)C(C)(C)[C@@H](O[C@H]1CCCC[C@H]1O)C#Cc1ccccc1
Systematic name  (3)：
  • (3S)-2,2-ジメチル-3-[(2α-ヒドロキシシクロヘキサン-1α-イル)オキシ]-5-フェニル-4-ペンチン酸エチル
  • エチル (3S)-3-{[(1S,2R)-2-ヒドロキシシクロヘキシル]オキシ}-2,2-ジメチル-5-フェニルペンタ-4-イノアート
  • ethyl (3S)-3-{[(1S,2R)-2-hydroxycyclohexyl]oxy}-2,2-dimethyl-5-phenylpent-4-ynoate
Other name (1)：
  • (3S)-2,2-Dimethyl-3-[(2α-hydroxycyclohexan-1α-yl)oxy]-5-phenyl-4-pentynoic acid ethyl ester
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