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2,3-O-Cyclohexyliden-1,4,5,6-tetra-O-hexanoyl-myo-inositol

View entire compound with spectra: 1 MS (GC)

2,3-O-Cyclohexyliden-1,4,5,6-tetra-O-hexanoyl-myo-inositol
SpectraBase Compound ID CsD2SyStaSr
InChI InChI=1S/C36H60O10/c1-5-9-14-20-26(37)41-30-31(42-27(38)21-15-10-6-2)33(44-29(40)23-17-12-8-4)35-34(32(30)43-28(39)22-16-11-7-3)45-36(46-35)24-18-13-19-25-36/h30-35H,5-25H2,1-4H3/t30-,31-,32+,33+,34-,35+/m0/s1
InChIKey CFEXDSDNXVXWDA-SLQJAYFOSA-N
Mol Weight 652.9 g/mol
Molecular Formula C36H60O10
Exact Mass 652.418648 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID JXSLBLAHOsU
Name 2,3-O-Cyclohexyliden-1,4,5,6-tetra-O-hexanoyl-myo-inositol
Alternate Name(s) (3aR,4S,5R,6R,7S,7aS)-hexahydrospiro[benzo[d][1,3]dioxole-2,1'-cyclohexane]-4,5,6,7-tetrayl tetrahexanoate
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C36H60O10
InChI InChI=1S/C36H60O10/c1-5-9-14-20-26(37)41-30-31(42-27(38)21-15-10-6-2)33(44-29(40)23-17-12-8-4)35-34(32(30)43-28(39)22-16-11-7-3)45-36(46-35)24-18-13-19-25-36/h30-35H,5-25H2,1-4H3/t30-,31-,32+,33+,34-,35+/m0/s1
InChIKey CFEXDSDNXVXWDA-SLQJAYFOSA-N
Literature Reference DOI 10.1002/cber.19911241020
Molecular Weight 652.866 g/mol
SMILES [C@@]1([C@]([C@@]2([C@]([C@@]([C@]1(OC(CCCCC)=O)[H])(OC(CCCCC)=O)[H])(OC1(O2)CCCCC1)[H])[H])(OC(CCCCC)=O)[H])(OC(CCCCC)=O)[H]
SPLASH splash10-0002-9000002000-1415f978226a6d51feba
Source of Spectrum K-124-2273-4
Wiley ID 1790428