Chem
J-GLOBAL ID：201307042706119547
Nikkaji number：J3.197.996J
(S)-2-Methoxy-2-phenyl-3,3,3-trifluoropropanoic acid 2β-(nitromethyl)-3α-(1,3-dioxane-2α-yl)-3-methylcyclohexane-1α-yl ester
(S)-2-メトキシ-2-フェニル-3,3,3-トリフルオロプロパン酸2β-(ニトロメチル)-3α-(1,3-ジオキサン-2α-イル)-3-メチルシクロヘキサン-1α-イル
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
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
Molecular formula： C22H28F3[N+]O6[O-]
Molecular formula furigana： C22-H28-F3-N-O7
Molecular weight： 475.461
InChI：
InChI=1S/C22H28F3NO7/c1-20(19-31-12-7-13-32-19)11-6-10-17(16(20)14-26(28)29)33-18(27)21(30-2,22(23,24)25)15-8-4-3-5-9-15/h3-5,8-9,16-17,19H,6-7,10-14H2,1-2H3/t16-,17+,20-,21+/m1/s1
InChI key：
AGTABSIXIXFSMX-OVQGTLEDSA-N
SMILES：
CO[C@](C(=O)O[C@H]1CCC[C@](C)([C@@H]1C[N+](=O)[O-])C1OCCCO1)(c1ccccc1)C(F)(F)F
Systematic name (3)：
- (S)-2-メトキシ-2-フェニル-3,3,3-トリフルオロプロパン酸2β-(ニトロメチル)-3α-(1,3-ジオキサン-2α-イル)-3-メチルシクロヘキサン-1α-イル
- (1S,2R,3R)-3-(1,3-ジオキサン-2-イル)-3-メチル-2-(ニトロメチル)シクロヘキシル (2S)-3,3,3-トリフルオロ-2-メトキシ-2-フェニルプロパノアート
- (1S,2R,3R)-3-(1,3-dioxan-2-yl)-3-methyl-2-(nitromethyl)cyclohexyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
- (S)-2-Methoxy-2-phenyl-3,3,3-trifluoropropanoic acid 2β-(nitromethyl)-3α-(1,3-dioxane-2α-yl)-3-methylcyclohexane-1α-yl ester
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