| SpectraBase Spectrum ID |
AXK7baOxsTY |
| Name |
(2as*,4R*,4as*,6S*,6as*,6br*)-6-Iodo-2-oxo-octahydro-1-oxacyclopenta[cd]pentalene-4-carboxylic acid |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
321.970203830 u |
| Formula |
C10H11IO4 |
| InChI |
InChI=1S/C10H11IO4/c11-6-2-3-4(9(12)13)1-5-7(3)8(6)15-10(5)14/h3-8H,1-2H2,(H,12,13)/t3-,4-,5+,6+,7-,8-/m1/s1 |
| InChIKey |
NUSJICBXMOZWCZ-YQOPPWPCSA-N |
| Molecular Weight |
322.098 g/mol |
| SMILES |
[C@@]12([C@]3(C(=O)O[C@@]2([C@@](I)(C[C@@]1([C@](C(=O)O)(C3)[H])[H])[H])[H])[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.86243 |
![(2as*,4R*,4as*,6S*,6as*,6br*)-6-Iodo-2-oxo-octahydro-1-oxacyclopenta[cd]pentalene-4-carboxylic acid](/api/spectrum/AXK7baOxsTY/structure.png?h=300&w=458 "(2as*,4R*,4as*,6S*,6as*,6br*)-6-Iodo-2-oxo-octahydro-1-oxacyclopenta[cd]pentalene-4-carboxylic acid")
