| SpectraBase Spectrum ID |
Beb8I9SARns |
| Name |
2'-Methylphenyl-1-thio-.beta.-D-glucoside, tetraacetate(ester) |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
454.129753582 u |
| Formula |
C21H26O9S |
| InChI |
InChI=1S/C21H26O9S/c1-11-8-6-7-9-17(11)31-21-20(29-15(5)25)19(28-14(4)24)18(27-13(3)23)16(30-21)10-26-12(2)22/h6-9,16,18-21H,10H2,1-5H3/t16-,18-,19+,20-,21+/m1/s1 |
| InChIKey |
IISHIRDOUIMDTM-RQXATKFSSA-N |
| Molecular Weight |
454.490 g/mol |
| SMILES |
[C@@]1([C@](O[C@]([C@@]([C@]1(OC(C)=O)[H])(OC(C)=O)[H])(SC1=CC=CC=C1C)[H])(COC(=O)C)[H])(OC(C)=O)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.968243 |
