| SpectraBase Compound ID | DxGNHB1WuKk |
|---|---|
| InChI | InChI=1S/C28H38O6/c1-2-18-29-21-22(30-19-20-12-6-3-7-13-20)24-26(34-28(32-24)16-10-5-11-17-28)25-23(21)31-27(33-25)14-8-4-9-15-27/h2-3,6-7,12-13,21-26H,1,4-5,8-11,14-19H2/t21-,22-,23-,24+,25-,26-/m0/s1 |
| InChIKey | RQQSUYCIRSJLPU-HZOVOTIMSA-N |
| Mol Weight | 470.6 g/mol |
| Molecular Formula | C28H38O6 |
| Exact Mass | 470.266839 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JmBFirKiFOE |
|---|---|
| Name | (+)-3-o-allyl-4-o-benzyl-1,2:5,6-di-o-cyclohexylidene-myo-inositol |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 470.266838938 u |
| Formula | C28H38O6 |
| InChI | InChI=1S/C28H38O6/c1-2-18-29-21-22(30-19-20-12-6-3-7-13-20)24-26(34-28(32-24)16-10-5-11-17-28)25-23(21)31-27(33-25)14-8-4-9-15-27/h2-3,6-7,12-13,21-26H,1,4-5,8-11,14-19H2/t21-,22-,23-,24+,25-,26-/m0/s1 |
| InChIKey | RQQSUYCIRSJLPU-HZOVOTIMSA-N |
| Molecular Weight | 470.606 g/mol |
| SMILES | [C@@]12([C@@]3([C@](OC4(O3)CCCCC4)([C@]([C@@]([C@@]2(OC2(O1)CCCCC2)[H])(OCC=C)[H])(OCC1=CC=CC=C1)[H])[H])[H])[H] |