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Benzoic acid, 4-bromo-, 2,3-dihydroxy-5-(methoxycarbonyl)-4-(phenylthio)cyclohexyl ester, (1.alpha.,2.alpha.,3.alpha.,4.beta.,5.beta.)-(.+-.)-

View entire compound with spectra: 1 MS (GC)

Benzoic acid, 4-bromo-, 2,3-dihydroxy-5-(methoxycarbonyl)-4-(phenylthio)cyclohexyl ester, (1.alpha.,2.alpha.,3.alpha.,4.beta.,5.beta.)-(.+-.)-
SpectraBase Compound ID DY2NEUp08n6
InChI InChI=1S/C21H21BrO6S/c1-27-21(26)15-11-16(28-20(25)12-7-9-13(22)10-8-12)17(23)18(24)19(15)29-14-5-3-2-4-6-14/h2-10,15-19,23-24H,11H2,1H3/t15-,16-,17-,18-,19-/m0/s1
InChIKey MHTIJNQSSGOEEC-VMXHOPILSA-N
Mol Weight 481.36 g/mol
Molecular Formula C21H21BrO6S
Exact Mass 480.024223 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID CBxQDzjdDj3
Name Benzoic acid, 4-bromo-, 2,3-dihydroxy-5-(methoxycarbonyl)-4-(phenylthio)cyclohexyl ester, (1.alpha.,2.alpha.,3.alpha.,4.beta.,5.beta.)-(.+-.)-
CAS Registry Number 130214-68-5
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H21BrO6S
InChI InChI=1S/C21H21BrO6S/c1-27-21(26)15-11-16(28-20(25)12-7-9-13(22)10-8-12)17(23)18(24)19(15)29-14-5-3-2-4-6-14/h2-10,15-19,23-24H,11H2,1H3/t15-,16-,17-,18-,19-/m0/s1
InChIKey MHTIJNQSSGOEEC-VMXHOPILSA-N
Molecular Weight 481.357 g/mol
SMILES O[C@@]1([C@]([C@](C[C@@]([C@@]1(O)[H])(OC(c1ccc(cc1)Br)=O)[H])(C(=O)OC)[H])(Sc1ccccc1)[H])[H]
SPLASH splash10-0udi-0090000000-9a79f7f4ef7167660883
Source of Spectrum F-46-3989-18
Synonyms (1S,2R,3S,4S,5R)-2,3-dihydroxy-5-(methoxycarbonyl)-4-(phenylsulfanyl)cyclohexyl 4-bromobenzoate 4-Bromobenzoic acid[(1S,2R,3S,4S,5R)-2,3-dihydroxy-5-methoxycarbonyl-4-(phenylthio)cyclohexyl]ester 4-Bromobenzoic acid[(1S,2R,3S,4S,5R)-5-carbomethoxy-2,3-dihydroxy-4-(phenylthio)cyclohexyl]ester Methyl 5.alpha.-(4.alpha.-bromobenzoyloxy)-3.alpha.,4.alpha.-dihydroxy-2.beta.-phenylthiocyclohexanoate [(1S,2R,3S,4S,5R)-5-methoxycarbonyl-2,3-bis(oxidanyl)-4-phenylsulfanyl-cyclohexyl]4-bromanylbenzoate 4-Bromobenzoic acid [(1S,2R,3S,4S,5R)-2,3-dihydroxy-5-methoxycarbonyl-4-(phenylthio)cyclohexyl] ester [(1S,2R,3S,4S,5R)-2,3-dihydroxy-5-methoxycarbonyl-4-phenylsulfanylcyclohexyl] 4-bromobenzoate [(1S,2R,3S,4S,5R)-2,3-dihydroxy-5-methoxycarbonyl-4-phenylsulfanyl-cyclohexyl] 4-bromobenzoate [(1S,2R,3S,4S,5R)-5-methoxycarbonyl-2,3-bis(oxidanyl)-4-phenylsulfanyl-cyclohexyl] 4-bromanylbenzoate
Wiley ID 1395135