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(4R,5R,6S)-4,5-Dihydroxy-6-(6'-methylsalicyloxy)-2-(hydroxymethyl)-2-cyclohexen-1-one

View entire compound with spectra: 1 MS (GC)

(4R,5R,6S)-4,5-Dihydroxy-6-(6'-methylsalicyloxy)-2-(hydroxymethyl)-2-cyclohexen-1-one
SpectraBase Compound ID 7enZjM2fo9i
InChI InChI=1S/C15H16O7/c1-7-3-2-4-9(17)11(7)15(21)22-14-12(19)8(6-16)5-10(18)13(14)20/h2-5,10,13-14,16-18,20H,6H2,1H3/t10-,13-,14-/m1/s1
InChIKey ZJIDZZXKQOJXMR-LERXQTSPSA-N
Mol Weight 308.29 g/mol
Molecular Formula C15H16O7
Exact Mass 308.089603 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID Ka7PQUMFPst
Name (4R,5R,6S)-4,5-Dihydroxy-6-(6'-methylsalicyloxy)-2-(hydroxymethyl)-2-cyclohexen-1-one
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C15H16O7
InChI InChI=1S/C15H16O7/c1-7-3-2-4-9(17)11(7)15(21)22-14-12(19)8(6-16)5-10(18)13(14)20/h2-5,10,13-14,16-18,20H,6H2,1H3/t10-,13-,14-/m1/s1
InChIKey ZJIDZZXKQOJXMR-LERXQTSPSA-N
Molecular Weight 308.286 g/mol
SMILES OCC1=C[C@]([C@]([C@@](C1=O)(OC(c1c(O)cccc1C)=O)[H])(O)[H])(O)[H]
SPLASH splash10-001i-0900000000-5709b89d453e02a0e6cf
Source of Spectrum X2-55-642-4
Synonyms (1S,5R,6R)-5,6-dihydroxy-3-(hydroxymethyl)-2-oxo-3-cyclohexen-1-yl 2-hydroxy-6-methylbenzoate 2-Hydroxy-6-methyl-benzoic acid[(1S,5R,6R)-5,6-dihydroxy-2-keto-3-methylol-cyclohex-3-en-1-yl]ester 2-Hydroxy-6-methylbenzoic acid[(1S,5R,6R)-5,6-dihydroxy-3-(hydroxymethyl)-2-oxo-1-cyclohex-3-enyl]ester 4,5-Dihydroxy-6-(6'-methylsalicyloxy)-2-(hydroxymethyl)-2-cyclohexen-1-one [(1S,5R,6R)-3-(hydroxymethyl)-5,6-bis(oxidanyl)-2-oxidanylidene-cyclohex-3-en-1-yl]2-methyl-6-oxidanyl-benzoate [(1S,5R,6R)-5,6-dihydroxy-3-(hydroxymethyl)-2-oxo-cyclohex-3-en-1-yl]2-hydroxy-6-methyl-benzoate 2-Hydroxy-6-methylbenzoic acid [(1S,5R,6R)-5,6-dihydroxy-3-(hydroxymethyl)-2-oxo-1-cyclohex-3-enyl] ester [(1S,5R,6R)-5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] 2-hydroxy-6-methylbenzoate [(1S,5R,6R)-5,6-dihydroxy-3-(hydroxymethyl)-2-oxo-cyclohex-3-en-1-yl] 2-hydroxy-6-methyl-benzoate [(1S,5R,6R)-3-(hydroxymethyl)-5,6-bis(oxidanyl)-2-oxidanylidene-cyclohex-3-en-1-yl] 2-methyl-6-oxidanyl-benzoate
Wiley ID 1604452