| SpectraBase Spectrum ID |
6W7ToFUMn5P |
| Name |
1H-Cyclopenta[A]pentalene-3-carboxylic acid, decahydro-3,4,7A-trimethyl-1,5-dioxo-, methyl ester, [3R-(3.alpha.,3A.alpha.,3B.beta.,6A.beta.,7A.alpha.)]- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
278.151809184 u |
| Formula |
C16H22O4 |
| InChI |
InChI=1S/C16H22O4/c1-8-10(17)5-9-6-15(2)11(18)7-16(3,14(19)20-4)13(15)12(8)9/h8-9,12-13H,5-7H2,1-4H3/t8?,9-,12-,13+,15+,16+/m0/s1 |
| InChIKey |
XCTAFOHAKYTMGU-ABGCIYPHSA-N |
| Molecular Weight |
278.348 g/mol |
| SMILES |
[C@]12([C@]([C@@](C(=O)OC)(C)CC2=O)([C@]2(C(C)C(C[C@]2(C1)[H])=O)[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.912237 |
![1H-Cyclopenta[a]pentalene-3-carboxylic acid, decahydro-3,4,7a-trimethyl-1,5-dioxo-, methyl ester, [3R-(3.alpha.,3a.alpha.,3b.beta.,6a.beta.,7a.alpha.)]-](/api/spectrum/6W7ToFUMn5P/structure.png?h=300&w=458 "1H-Cyclopenta[a]pentalene-3-carboxylic acid, decahydro-3,4,7a-trimethyl-1,5-dioxo-, methyl ester, [3R-(3.alpha.,3a.alpha.,3b.beta.,6a.beta.,7a.alpha.)]-")
