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3,3'-DI-N-OCTYL-4,4'-DIHEXANOYLELLAGIC-ACID

View entire compound with spectra: 1 NMR, and 1 MS (GC)

3,3'-DI-N-OCTYL-4,4'-DIHEXANOYLELLAGIC-ACID
SpectraBase Compound ID 60NVPR5Qh4b
InChI InChI=1S/C42H58O10/c1-5-9-13-15-17-21-25-47-37-31(49-33(43)23-19-11-7-3)27-29-35-36-30(41(45)51-39(35)37)28-32(50-34(44)24-20-12-8-4)38(40(36)52-42(29)46)48-26-22-18-16-14-10-6-2/h27-28H,5-26H2,1-4H3
InChIKey WIMNSJGYRWZNHP-UHFFFAOYSA-N
Mol Weight 722.9 g/mol
Molecular Formula C42H58O10
Exact Mass 722.402998 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 2JyMjGdpquA
Name 4,4'-bis(Hexanoyloxy)-3,3'-dioctyloxy-Ellagic Acid
Copyright Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved.
Formula C42H58O10
InChI InChI=1S/C42H58O10/c1-5-9-13-15-17-21-25-47-37-31(49-33(43)23-19-11-7-3)27-29-35-36-30(41(45)51-39(35)37)28-32(50-34(44)24-20-12-8-4)38(40(36)52-42(29)46)48-26-22-18-16-14-10-6-2/h27-28H,5-26H2,1-4H3
InChIKey WIMNSJGYRWZNHP-UHFFFAOYSA-N
Molecular Weight 722.916 g/mol
SMILES c12-c3c4c(OCCCCCCCC)c(cc3C(Oc1c(OCCCCCCCC)c(cc2C(O4)=O)OC(=O)CCCCC)=O)OC(=O)CCCCC
SPLASH splash10-004i-0000090000-157bfd1189bb5ba0b5c3
Source of Spectrum X2-55-1406-7
Synonyms 4,4'-bis(Hexanoyl)-3,3'-dioctyl-Ellagic Acid 7-(hexanoyloxy)-3,8-bis(octyloxy)-5,10-dioxo-5,10-dihydrochromeno[5,4,3-cde]chromen-2-yl hexanoate
Wiley ID 1604580