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(E)-4-[(1'R,4'S,6'R)-1',4'-DIHYDROXY-2',2',6'-TRIMETHYLCYClOHEXYL)-3-BUTEN-2-ONE;(-)-EPIBOSCIALIN
SpectraBase Compound ID aoB03V3h2y
InChI InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9,11,15-16H,7-8H2,1-4H3/b6-5+/t9-,11+,13+/m1/s1
InChIKey CWLKAPCFJXJCEO-FKAWOFAZSA-N
Mol Weight 226.32 g/mol
Molecular Formula C13H22O3
Exact Mass 226.156895 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID IWzSsfcFdDd
Name (E)-4-[(1R,4S,6R)-1,4-dihydroxy-2,2,6-trimethyl-cyclohexyl]but-3-en-2-one
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Formula C13H22O3
InChI InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9,11,15-16H,7-8H2,1-4H3/b6-5+/t9-,11+,13+/m1/s1
InChIKey CWLKAPCFJXJCEO-FKAWOFAZSA-N
Molecular Weight 226.316 g/mol
SMILES O[C@@]1(CC([C@@]([C@@](C1)(C)[H])(\C=C\C(=O)C)O)(C)C)[H]
SPLASH splash10-03di-5900000000-2d6325b6a3d4f39884c5
Source of Spectrum X3-59-72-1
Synonyms (E)-4-[(1R,4S,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-buten-2-one (E)-4-[(1R,4S,6R)-2,2,6-trimethyl-1,4-bis(oxidanyl)cyclohexyl]but-3-en-2-one
Wiley ID 1606144