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benzoic acid [(2R,3S,4S,5R,6S)-3,5-bis(benzoyloxy)-2-(benzoyloxymethyl)-6-(neopentyloxycarbothioylthio)tetrahydropyran-4-yl] ester

View entire compound with spectra: 1 NMR

benzoic acid [(2R,3S,4S,5R,6S)-3,5-bis(benzoyloxy)-2-(benzoyloxymethyl)-6-(neopentyloxycarbothioylthio)tetrahydropyran-4-yl] ester
SpectraBase Compound ID IXrZZX7Ys5a
InChI InChI=1S/C40H38O10S2/c1-40(2,3)25-46-39(51)52-38-33(50-37(44)29-22-14-7-15-23-29)32(49-36(43)28-20-12-6-13-21-28)31(48-35(42)27-18-10-5-11-19-27)30(47-38)24-45-34(41)26-16-8-4-9-17-26/h4-23,30-33,38H,24-25H2,1-3H3/t30-,31+,32+,33-,38+/m1/s1
InChIKey ZNMUPYOUFLQGSH-DHWPPYCQSA-N
Mol Weight 742.9 g/mol
Molecular Formula C40H38O10S2
Exact Mass 742.19064 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FJyJRCypVjq
Name benzoic acid [(2R,3S,4S,5R,6S)-3,5-bis(benzoyloxy)-2-(benzoyloxymethyl)-6-(neopentyloxycarbothioylthio)tetrahydropyran-4-yl] ester
Compound Number 7A
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C40H38O10S2
InChI InChI=1S/C40H38O10S2/c1-40(2,3)25-46-39(51)52-38-33(50-37(44)29-22-14-7-15-23-29)32(49-36(43)28-20-12-6-13-21-28)31(48-35(42)27-18-10-5-11-19-27)30(47-38)24-45-34(41)26-16-8-4-9-17-26/h4-23,30-33,38H,24-25H2,1-3H3/t30-,31+,32+,33-,38+/m1/s1
InChIKey ZNMUPYOUFLQGSH-DHWPPYCQSA-N
Literature Reference Author B.QUICLET-SIRE,S.Z.ZARD
Literature Reference Citation J.AM.CHEM.SOC.,118,9190(1996)
Literature Reference DOI 10.1021/ja9619622
Molecular Weight 742.856 g/mol
Sample ID 36182
Solvent Unknown