Chem
J-GLOBAL ID:200907020524580820   Nikkaji number:J1.867.303G

(4S)-3-[[[(S)-2-Methoxy-2-phenyl-3,3,3-trifluoropropionyl]oxy]methyl]-4α-[(1E,3S)-3-[[(S)-2-methoxy-2-phenyl-3,3,3-trifluoropropionyl]oxy]-1-butenyl]-4-hydroxy-5,5-dimethyl-2-cyclohexene-1-one

(4S)-3-[[[(S)-2-メトキシ-2-フェニル-3,3,3-トリフルオロプロピオニル]オキシ]メチル]-4α-[(1E,3S)-3-[[(S)-2-メトキシ-2-フェニル-3,3,3-トリフルオロプロピオニル]オキシ]-1-ブテニル]-4-ヒドロキシ-5,5-ジメチル-2-シクロヘキセン-1-オン
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: C33H34F6O8
Molecular formula furigana: C33-H34-F6-O8
Molecular weight: 672.617
InChI: InChI=1S/C33H34F6O8/c1-21(47-27(42)31(45-5,33(37,38)39)23-14-10-7-11-15-23)16-17-29(43)24(18-25(40)19-28(29,2)3)20-46-26(41)30(44-4,32(34,35)36)22-12-8-6-9-13-22/h6-18,21,43H,19-20H2,1-5H3/b17-16+/t21-,29+,30-,31-/m0/s1
InChI key: KHLWPKQVZJZAPI-BTWQGSQLSA-N
SMILES: CO[C@](C(=O)OCC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)(c1ccccc1)C(F)(F)F
Systematic name  (3):
  • (4S)-3-[[[(S)-2-メトキシ-2-フェニル-3,3,3-トリフルオロプロピオニル]オキシ]メチル]-4α-[(1E,3S)-3-[[(S)-2-メトキシ-2-フェニル-3,3,3-トリフルオロプロピオニル]オキシ]-1-ブテニル]-4-ヒドロキシ-5,5-ジメチル-2-シクロヘキセン-1-オン
  • (2S,3E)-4-[(1S)-1-ヒドロキシ-6,6-ジメチル-4-オキソ-2-({[(2S)-3,3,3-トリフルオロ-2-メトキシ-2-フェニルプロパノイル]オキシ}メチル)シクロヘキサ-2-エン-1-イル]ブタ-3-エン-2-イル (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
  • (2S,3E)-4-[(1S)-1-hydroxy-6,6-dimethyl-4-oxo-2-({[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy}methyl)cyclohex-2-en-1-yl]but-3-en-2-yl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
Other name (1):
  • (4S)-3-[[[(S)-2-Methoxy-2-phenyl-3,3,3-trifluoropropionyl]oxy]methyl]-4α-[(1E,3S)-3-[[(S)-2-methoxy-2-phenyl-3,3,3-trifluoropropionyl]oxy]-1-butenyl]-4-hydroxy-5,5-dimethyl-2-cyclohexene-1-one
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