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(1'S*,2'R*,4'R*,6'R*)-2'-(Hydroxymethyl)-2'-methylbicyclo[2.2.1]heptan-6'-yl 4-[(ethylthio)carbonyl]butyl-2,4-(Z,E)-muconate

View entire compound with spectra: 1 MS (GC)

(1'S*,2'R*,4'R*,6'R*)-2'-(Hydroxymethyl)-2'-methylbicyclo[2.2.1]heptan-6'-yl 4-[(ethylthio)carbonyl]butyl-2,4-(Z,E)-muconate
SpectraBase Compound ID 8ethZsBCcz0
InChI InChI=1S/C22H32O6S/c1-3-29-21(26)10-6-7-11-27-19(24)8-4-5-9-20(25)28-18-13-16-12-17(18)22(2,14-16)15-23/h4-5,8-9,16-18,23H,3,6-7,10-15H2,1-2H3/b8-4+,9-5-/t16-,17-,18-,22+/m1/s1
InChIKey RNUFHQADUFXDGX-ZAJVBFDHSA-N
Mol Weight 424.6 g/mol
Molecular Formula C22H32O6S
Exact Mass 424.19196 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID GqyCw2UaEfh
Name (1'S*,2'R*,4'R*,6'R*)-2'-(Hydroxymethyl)-2'-methylbicyclo[2.2.1]heptan-6'-yl 4-[(ethylthio)carbonyl]butyl-2,4-(Z,E)-muconate
CAS Registry Number 87729-32-6
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C22H32O6S
InChI InChI=1S/C22H32O6S/c1-3-29-21(26)10-6-7-11-27-19(24)8-4-5-9-20(25)28-18-13-16-12-17(18)22(2,14-16)15-23/h4-5,8-9,16-18,23H,3,6-7,10-15H2,1-2H3/b8-4+,9-5-/t16-,17-,18-,22+/m1/s1
InChIKey RNUFHQADUFXDGX-ZAJVBFDHSA-N
Molecular Weight 424.552 g/mol
SMILES OC[C@]1([C@]2([C@](OC(\C=C/C=C/C(=O)OCCCCC(=O)SCC)=O)(C[C@](C2)([H])C1)[H])[H])C
SPLASH splash10-0kkd-5910000000-13cc1ddf874def29028d
Source of Spectrum J-49-467-0
Synonyms (2E,4Z)-hexa-2,4-dienedioic acid O1-[5-(ethylthio)-5-oxopentyl]ester O6-[(1R,3R,4S,5R)-3-(hydroxymethyl)-3-methyl-5-bicyclo[2.2.1]heptanyl]ester (2E,4Z)-muconic acid O1-[5-(ethylthio)-5-keto-pentyl]ester O6-[(1S,2R,4R,6R)-6-methyl-6-methylol-norbornan-2-yl]ester 1-O-(5-ethylsulfanyl-5-oxopentyl) 6-O-[(1R,3R,4S,5R)-3-(hydroxymethyl)-3-methyl-5-bicyclo[2.2.1]heptanyl](2E,4Z)-hexa-2,4-dienedioate 1-[5-(ethylsulfanyl)-5-oxopentyl]6-[(1S,2R,4R,6R)-6-(hydroxymethyl)-6-methylbicyclo[2.2.1]hept-2-yl](2E,4Z)-2,4-hexadienedioate O1-(5-ethylsulfanyl-5-oxidanylidene-pentyl) O6-[(1R,3R,4S,5R)-3-(hydroxymethyl)-3-methyl-5-bicyclo[2.2.1]heptanyl](2E,4Z)-hexa-2,4-dienedioate O1-(5-ethylsulfanyl-5-oxo-pentyl) O6-[(1S,2R,4R,6R)-6-(hydroxymethyl)-6-methyl-norbornan-2-yl](2E,4Z)-hexa-2,4-dienedioate (2E,4Z)-hexa-2,4-dienedioic acid O1-[5-(ethylthio)-5-oxopentyl] ester O6-[(1R,3R,4S,5R)-3-(hydroxymethyl)-3-methyl-5-bicyclo[2.2.1]heptanyl] ester 1-O-(5-ethylsulfanyl-5-oxopentyl) 6-O-[(1R,3R,4S,5R)-3-(hydroxymethyl)-3-methyl-5-bicyclo[2.2.1]heptanyl] (2E,4Z)-hexa-2,4-dienedioate O1-(5-ethylsulfanyl-5-oxo-pentyl) O6-[(1S,2R,4R,6R)-6-(hydroxymethyl)-6-methyl-norbornan-2-yl] (2E,4Z)-hexa-2,4-dienedioate O1-(5-ethylsulfanyl-5-oxidanylidene-pentyl) O6-[(1R,3R,4S,5R)-3-(hydroxymethyl)-3-methyl-5-bicyclo[2.2.1]heptanyl] (2E,4Z)-hexa-2,4-dienedioate
Wiley ID 1379227