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(2S)-1,2,4,5-dehydro-6.beta.,10.alpha.,11.beta.-alpha.-santonin

View entire compound with spectra: 1 MS (GC)

(2S)-1,2,4,5-dehydro-6.beta.,10.alpha.,11.beta.-alpha.-santonin
SpectraBase Compound ID 5wwkkwHVEc6
InChI InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10+,13-,15-/m1/s1
InChIKey XJHDMGJURBVLLE-FMBSFYNOSA-N
Mol Weight 246.31 g/mol
Molecular Formula C15H18O3
Exact Mass 246.125594 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 33xgH55KsEr
Name (2S)-1,2,4,5-dehydro-6.beta.,10.alpha.,11.beta.-alpha.-santonin
Alternate Name(s) (3R,3aS,5aR,9bR)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g]benzofuran-2,8-dione (3R,3aS,5aR,9bR)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
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Formula C15H18O3
InChI InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10+,13-,15-/m1/s1
InChIKey XJHDMGJURBVLLE-FMBSFYNOSA-N
Molecular Weight 246.306 g/mol
SMILES C1=2[C@@]3(OC(=O)[C@@]([C@@]3(CC[C@@]1(C=CC(C2C)=O)C)[H])(C)[H])[H]
SPLASH splash10-0159-0090000000-976241c7f89f3c962d12
Source of Spectrum F-56-3413-15
Wiley ID 857025