| SpectraBase Spectrum ID |
2QGviuEFVgK |
| Name |
D-Gluco-heptitol, 2,6,7-trideoxy-5-o-[(4-methoxyphenyl)methyl]-2-methyl-4-C-methyl-3,4-o-(1-methylethylidene)-, benzoate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
456.251188873 u |
| Formula |
C27H36O6 |
| InChI |
InChI=1S/C27H36O6/c1-7-23(30-18-20-13-15-22(29-6)16-14-20)27(5)24(32-26(3,4)33-27)19(2)17-31-25(28)21-11-9-8-10-12-21/h8-16,19,23-24H,7,17-18H2,1-6H3/t19-,23-,24-,27+/m0/s1 |
| InChIKey |
DGYSWAJVKVZFHC-HVLXEHQLSA-N |
| Molecular Weight |
456.579 g/mol |
| SMILES |
[C@@]1([C@@](OC(O1)(C)C)([C@](COC(=O)C=1C=CC=CC1)(C)[H])[H])([C@@](OCC=1C=CC(=CC1)OC)(CC)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.828195 |
![D-Gluco-heptitol, 2,6,7-trideoxy-5-o-[(4-methoxyphenyl)methyl]-2-methyl-4-C-methyl-3,4-o-(1-methylethylidene)-, benzoate](/api/spectrum/2QGviuEFVgK/structure.png?h=300&w=458 "D-Gluco-heptitol, 2,6,7-trideoxy-5-o-[(4-methoxyphenyl)methyl]-2-methyl-4-C-methyl-3,4-o-(1-methylethylidene)-, benzoate")
