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1,2,4-Cyclohexanetriol, 1-(5-hydroxy-3-methyl-1,3-pentadienyl)-2,6,6-trimethyl-, 4-acetate, [1R-[1.alpha.,1(1E,3E),2.beta.,4.alpha.]]-
SpectraBase Compound ID JsveI0ZF2N5
InChI InChI=1S/C17H28O5/c1-12(7-9-18)6-8-17(21)15(3,4)10-14(22-13(2)19)11-16(17,5)20/h6-8,14,18,20-21H,9-11H2,1-5H3/b8-6+,12-7+/t14-,16+,17+/m0/s1
InChIKey DMKGVRHKHHXBMC-UAKOUZDTSA-N
Mol Weight 312.41 g/mol
Molecular Formula C17H28O5
Exact Mass 312.193674 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 5uFLkY3sFcz
Name 1,2,4-Cyclohexanetriol, 1-(5-hydroxy-3-methyl-1,3-pentadienyl)-2,6,6-trimethyl-, 4-acetate, [1R-[1.alpha.,1(1E,3E),2.beta.,4.alpha.]]-
CAS Registry Number 96140-13-5
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C17H28O5
InChI InChI=1S/C17H28O5/c1-12(7-9-18)6-8-17(21)15(3,4)10-14(22-13(2)19)11-16(17,5)20/h6-8,14,18,20-21H,9-11H2,1-5H3/b8-6+,12-7+/t14-,16+,17+/m0/s1
InChIKey DMKGVRHKHHXBMC-UAKOUZDTSA-N
Molecular Weight 312.406 g/mol
SMILES O[C@]1([C@](C(C[C@@](C1)(OC(=O)C)[H])(C)C)(\C=C\C(=C\CO)C)O)C
SPLASH splash10-0006-9820000000-6d3980e85d2c7a700da7
Source of Spectrum H-67-2053-0
Synonyms (1S,3R,4R)-3,4-dihydroxy-3,5,5-trimethyl-4-(5-hydroxy-3-methyl-1,3-pentadienyl)cyclohexyl ester of acetic acid (1S,3R,4R)-3,4-dihydroxy-4-[(1E,3E)-5-hydroxy-3-methyl-1,3-pentadienyl]-3,5,5-trimethylcyclohexyl acetate 2-[(3S,5R,6R)-3,5,6-trihydroxy-5,6-dihydro-.beta.-ionylidene]ethanol 5-[(1R,2R,4S)-4-acetoxy-1,2-dihydroxy-2,6,6-trimethylhexyl]-3-methyl-2,4-pentadienol
Wiley ID 1313266