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8.alpha.-Hydroxysambucoin

View entire compound with spectra: 1 MS (GC)

8.alpha.-Hydroxysambucoin
SpectraBase Compound ID EPmEaXxnClC
InChI InChI=1S/C15H22O4/c1-9-6-12-13(2,7-10(9)16)14(3)5-4-11(17)15(14,18)8-19-12/h6,10,12,16,18H,4-5,7-8H2,1-3H3/t10-,12-,13-,14+,15-/m0/s1
InChIKey PYOQCUKYALILJL-RCXZEQIESA-N
Mol Weight 266.34 g/mol
Molecular Formula C15H22O4
Exact Mass 266.151809 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 1xrXmmn0isq
Name 8.alpha.-Hydroxysambucoin
Alternate Name(s) (3aS,5aS,8S,9aR,9bR)-3a,8-dihydroxy-7,9a,9b-trimethyl-1,2,4,5a,8,9-hexahydrocyclopenta[c][1]benzopyran-3-one (3aS,5aS,8S,9aR,9bR)-7,9a,9b-trimethyl-3a,8-bis(oxidanyl)-1,2,4,5a,8,9-hexahydrocyclopenta[c]chromen-3-one
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Formula C15H22O4
InChI InChI=1S/C15H22O4/c1-9-6-12-13(2,7-10(9)16)14(3)5-4-11(17)15(14,18)8-19-12/h6,10,12,16,18H,4-5,7-8H2,1-3H3/t10-,12-,13-,14+,15-/m0/s1
InChIKey PYOQCUKYALILJL-RCXZEQIESA-N
Molecular Weight 266.337 g/mol
SMILES O[C@@]1(C(=C[C@]2([C@@]([C@@]3([C@](CO2)(C(CC3)=O)O)C)(C1)C)[H])C)[H]
SPLASH splash10-052f-9420000000-c8e7722b7239fbe5e66b
Source of Spectrum X2-50-902-2
Wiley ID 1602411