| SpectraBase Spectrum ID |
AHvAnplWw81 |
| Name |
2-[(4S,5S)-5-Benzyloxymethyl-2,2,4-trimethyl-1,3-dioxol-4-ylethynyl]-3,5,6-trimethyl-1,4-benzoquinone |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
408.193673997 u |
| Formula |
C25H28O5 |
| InChI |
InChI=1S/C25H28O5/c1-16-17(2)23(27)20(18(3)22(16)26)12-13-25(6)21(29-24(4,5)30-25)15-28-14-19-10-8-7-9-11-19/h7-11,21H,14-15H2,1-6H3 |
| InChIKey |
FXLZDKUWCHPWPO-UHFFFAOYSA-N |
| Molecular Weight |
408.494 g/mol |
| SMILES |
C1(=C(C(=O)C(=C(C1=O)C)C)C)C#CC1(OC(C)(C)OC1COCC1=CC=CC=C1)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.947935 |
![2-[(4S,5S)-5-Benzyloxymethyl-2,2,4-trimethyl-1,3-dioxol-4-ylethynyl]-3,5,6-trimethyl-1,4-benzoquinone](/api/spectrum/AHvAnplWw81/structure.png?h=300&w=458 "2-[(4S,5S)-5-Benzyloxymethyl-2,2,4-trimethyl-1,3-dioxol-4-ylethynyl]-3,5,6-trimethyl-1,4-benzoquinone")
