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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 NMR, and 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

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8Z8f3TuKx8h
Name (1R,2S,3S,4R,8S,9S)-1,4-bis(Benzoyloxy)-8,9-bis(benzyloxy)cyclododeca-6,10-diyne-2,3-diol
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 644.241018111 u
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
SMILES [C@]1([C@@]([C@](OC(=O)C2=CC=CC=C2)(CC#C[C@@]([C@](C#CC[C@]1(OC(=O)C=1C=CC=CC1)[H])(OCC1=CC=CC=C1)[H])(OCC=1C=CC=CC1)[H])[H])(O)[H])(O)[H]