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(-)-4,5,6-Tri-O-allyl-1-O-(p-methoxybenzyl)-2,3-cyclohexylidene-myo-inositol

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

(-)-4,5,6-Tri-O-allyl-1-O-(p-methoxybenzyl)-2,3-cyclohexylidene-myo-inositol
SpectraBase Compound ID 4eRZoyOK5FQ
InChI InChI=1S/C29H40O7/c1-5-17-31-23-24(32-18-6-2)26(34-20-21-11-13-22(30-4)14-12-21)28-27(25(23)33-19-7-3)35-29(36-28)15-9-8-10-16-29/h5-7,11-14,23-28H,1-3,8-10,15-20H2,4H3/t23-,24-,25+,26+,27-,28+/m1/s1
InChIKey IMTAAJHOPCOLCA-NUFRCSJQSA-N
Mol Weight 500.6 g/mol
Molecular Formula C29H40O7
Exact Mass 500.277404 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9Eb5lFsWsKg
Name (-)-4,5,6-tri-o-allyl-1-o-(p-methoxybenzyl)-2,3-cyclohexylidene-myo-inositol
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 500.277403621 u
Formula C29H40O7
InChI InChI=1S/C29H40O7/c1-5-17-31-23-24(32-18-6-2)26(34-20-21-11-13-22(30-4)14-12-21)28-27(25(23)33-19-7-3)35-29(36-28)15-9-8-10-16-29/h5-7,11-14,23-28H,1-3,8-10,15-20H2,4H3/t23-,24-,25+,26+,27-,28+/m1/s1
InChIKey IMTAAJHOPCOLCA-NUFRCSJQSA-N
Molecular Weight 500.632 g/mol
SMILES [C@@]12([C@@]([C@@](OCC=C)([C@@]([C@]([C@@]2(OCC=2C=CC(=CC2)OC)[H])(OCC=C)[H])(OCC=C)[H])[H])(OC2(O1)CCCCC2)[H])[H]