| SpectraBase Spectrum ID |
7XyCZdBRLv2 |
| Name |
dl-3-o-(Prop-1-enyl)-1-o-(p-methoxybenzyl)-2,6-di-o-benzyl-4,5-o-isopropylidene-myo-inositol |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
560.277403621 u |
| Formula |
C34H40O7 |
| InChI |
InChI=1S/C34H40O7/c1-5-20-36-30-28(37-21-24-12-8-6-9-13-24)29(38-23-26-16-18-27(35-4)19-17-26)31(33-32(30)40-34(2,3)41-33)39-22-25-14-10-7-11-15-25/h5-20,28-33H,21-23H2,1-4H3/b20-5+/t28-,29+,30-,31-,32+,33+/m1/s1 |
| InChIKey |
MJAAVDLJKRHFSW-BQIMAEFRSA-N |
| Molecular Weight |
560.687 g/mol |
| SMILES |
[C@@]12([C@]([C@](O\C=C\C)([C@@]([C@@]([C@]2(OCC=2C=CC=CC2)[H])(OCC=2C=CC(=CC2)OC)[H])(OCC2=CC=CC=C2)[H])[H])(OC(O1)(C)C)[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.928403 |
