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

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)-2,3-(isopropylidenedioxy)cyclododeca-6,10-diyne
SpectraBase Compound ID 3hC6KBbQ1mA
InChI InChI=1S/C43H40O8/c1-43(2)50-39-37(48-41(44)33-21-11-5-12-22-33)27-15-25-35(46-29-31-17-7-3-8-18-31)36(47-30-32-19-9-4-10-20-32)26-16-28-38(40(39)51-43)49-42(45)34-23-13-6-14-24-34/h3-14,17-24,35-40H,27-30H2,1-2H3/t35-,36-,37-,38+,39+,40+/m0/s1
InChIKey RGZZLQQKAKJPDP-MGTGDHFRSA-N
Mol Weight 684.8 g/mol
Molecular Formula C43H40O8
Exact Mass 684.272318 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID B6tGR5lHNVd
Name (1R,2S,3S,4R,8S,9S)-1,4-bis(Benzoyloxy)-8,9-bis(benzyloxy)-2,3-(isopropylidenedioxy)cyclododeca-6,10-diyne
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 684.272318240 u
Formula C43H40O8
InChI InChI=1S/C43H40O8/c1-43(2)50-39-37(48-41(44)33-21-11-5-12-22-33)27-15-25-35(46-29-31-17-7-3-8-18-31)36(47-30-32-19-9-4-10-20-32)26-16-28-38(40(39)51-43)49-42(45)34-23-13-6-14-24-34/h3-14,17-24,35-40H,27-30H2,1-2H3/t35-,36-,37-,38+,39+,40+/m0/s1
InChIKey RGZZLQQKAKJPDP-MGTGDHFRSA-N
SMILES [C@@]12([C@](OC(O2)(C)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])[H])[H]