| SpectraBase Spectrum ID |
JgqAb8MdnbB |
| Name |
(5-Benzoyloxy-3-chloro-4,6-dihydroxycyclohexen-1-yl)methyl benzoate, 2ac derivative |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
486.108145393 u |
| Formula |
C25H23ClO8 |
| InChI |
InChI=1S/C25H23ClO8/c1-15(27)32-21-19(14-31-24(29)17-9-5-3-6-10-17)13-20(26)22(33-16(2)28)23(21)34-25(30)18-11-7-4-8-12-18/h3-13,20-23H,14H2,1-2H3 |
| InChIKey |
PANPMAKCQJDUJJ-UHFFFAOYSA-N |
| Molecular Weight |
486.904 g/mol |
| SMILES |
C(C1=CC=CC=C1)(=O)OCC1=CC(C(C(C1OC(=O)C)OC(C1=CC=CC=C1)=O)OC(=O)C)Cl |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.912186 |
