| SpectraBase Spectrum ID |
z4sPN3SenJ |
| Name |
Diethyl 2-(((3R,4R)-4-(4-fluorophenyl)-6-(methoxycarbonyl)-2-oxo-3,4-dihydro-2H-pyran-3-yl)methyl)malonate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
422.137695856 u |
| Formula |
C21H23FO8 |
| InChI |
InChI=1S/C21H23FO8/c1-4-28-18(23)16(19(24)29-5-2)10-15-14(12-6-8-13(22)9-7-12)11-17(21(26)27-3)30-20(15)25/h6-9,11,14-16H,4-5,10H2,1-3H3/t14-,15+/m0/s1 |
| InChIKey |
PEKZEBMXBDWDAJ-LSDHHAIUSA-N |
| Molecular Weight |
422.405 g/mol |
| SMILES |
C1=CC(=CC=C1F)[C@@]1(C=C(OC([C@@]1(CC(C(OCC)=O)C(OCC)=O)[H])=O)C(=O)OC)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.947942 |
