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(1R,2S,3S,4R,8S,9S)-1,4-Bis(benzoyloxy)-8,9-bis(benzyloxy)cyclododeca-6,10-diyne-2,3-diol

View entire compound with spectra: 1 MS (GC)

(1R,2S,3S,4R,8S,9S)-1,4-Bis(benzoyloxy)-8,9-bis(benzyloxy)cyclododeca-6,10-diyne-2,3-diol
SpectraBase Compound ID BULdPrreTpL
InChI InChI=1S/C40H36O8/c41-37-35(47-39(43)31-19-9-3-10-20-31)25-13-23-33(45-27-29-15-5-1-6-16-29)34(46-28-30-17-7-2-8-18-30)24-14-26-36(38(37)42)48-40(44)32-21-11-4-12-22-32/h1-12,15-22,33-38,41-42H,25-28H2/t33-,34-,35+,36+,37+,38+/m0/s1
InChIKey CYDUUBCXXODZFK-CXPJILFNSA-N
Mol Weight 644.7 g/mol
Molecular Formula C40H36O8
Exact Mass 644.241018 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 5A4NbpkMYK0
Name (1R,2S,3S,4R,8S,9S)-1,4-Bis(benzoyloxy)-8,9-bis(benzyloxy)cyclododeca-6,10-diyne-2,3-diol
Alternate Name(s) (1R,5S,6S,10R,11S,12S)-10-(benzoyloxy)-5,6-bis(benzyloxy)-11,12-dihydroxy-3,7-cyclododecadiyn-1-yl benzoate benzoic acid[(1R,5S,6S,10R,11S,12S)-10-benzoyloxy-11,12-dihydroxy-5,6-bis(phenylmethoxy)-1-cyclododeca-3,7-diynyl]ester benzoic acid[(1R,5S,6S,10R,11S,12S)-5,6-dibenzoxy-10-benzoyloxy-11,12-dihydroxy-cyclododeca-3,7-diyn-1-yl]ester [(1R,5S,6S,10R,11S,12S)-10-benzoyloxy-11,12-dihydroxy-5,6-bis(phenylmethoxy)cyclododeca-3,7-diyn-1-yl]benzoate [(1R,5S,6S,10R,11S,12S)-10-benzoyloxy-5,6-dibenzyloxy-11,12-dihydroxy-cyclododeca-3,7-diyn-1-yl]benzoate [(1R,5S,6S,10R,11S,12S)-11,12-bis(oxidanyl)-10-(phenylcarbonyloxy)-5,6-bis(phenylmethoxy)cyclododeca-3,7-diyn-1-yl]benzoate benzoic acid [(1R,5S,6S,10R,11S,12S)-10-benzoyloxy-11,12-dihydroxy-5,6-bis(phenylmethoxy)-1-cyclododeca-3,7-diynyl] ester [(1R,5S,6S,10R,11S,12S)-10-benzoyloxy-11,12-dihydroxy-5,6-bis(phenylmethoxy)cyclododeca-3,7-diyn-1-yl] benzoate [(1R,5S,6S,10R,11S,12S)-10-benzoyloxy-5,6-dibenzyloxy-11,12-dihydroxy-cyclododeca-3,7-diyn-1-yl] benzoate [(1R,5S,6S,10R,11S,12S)-11,12-bis(oxidanyl)-10-(phenylcarbonyloxy)-5,6-bis(phenylmethoxy)cyclododeca-3,7-diyn-1-yl] benzoate
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Formula C40H36O8
InChI InChI=1S/C40H36O8/c41-37-35(47-39(43)31-19-9-3-10-20-31)25-13-23-33(45-27-29-15-5-1-6-16-29)34(46-28-30-17-7-2-8-18-30)24-14-26-36(38(37)42)48-40(44)32-21-11-4-12-22-32/h1-12,15-22,33-38,41-42H,25-28H2/t33-,34-,35+,36+,37+,38+/m0/s1
InChIKey CYDUUBCXXODZFK-CXPJILFNSA-N
Molecular Weight 644.720 g/mol
SMILES O[C@]1([C@@]([C@@](CC#C[C@@]([C@](C#CC[C@]1(OC(=O)c1ccccc1)[H])(OCc1ccccc1)[H])(OCc1ccccc1)[H])(OC(=O)c1ccccc1)[H])(O)[H])[H]
SPLASH splash10-0a4l-9500000000-4a2d72d472d5ebad2c6e
Source of Spectrum KC-0-740-19
Wiley ID 830085