| SpectraBase Spectrum ID |
4UxwapVE8Kl |
| Name |
(3ar,5S,7R,7ar)-7-Acetoxy-2,2-dimethyl-hexahydro-benzo[1,3]dioxole-5-carboxylic acid methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
272.125988358 u |
| Formula |
C13H20O6 |
| InChI |
InChI=1S/C13H20O6/c1-7(14)17-9-5-8(12(15)16-4)6-10-11(9)19-13(2,3)18-10/h8-11H,5-6H2,1-4H3/t8-,9-,10-,11+/m1/s1 |
| InChIKey |
NQWDERWWANAICN-DBIOUOCHSA-N |
| Molecular Weight |
272.297 g/mol |
| SMILES |
[C@]12([C@](OC(O2)(C)C)(C[C@](C(=O)OC)(C[C@]1(OC(=O)C)[H])[H])[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.814126 |
![(3ar,5S,7R,7ar)-7-Acetoxy-2,2-dimethyl-hexahydro-benzo[1,3]dioxole-5-carboxylic acid methyl ester](/api/spectrum/4UxwapVE8Kl/structure.png?h=300&w=458 "(3ar,5S,7R,7ar)-7-Acetoxy-2,2-dimethyl-hexahydro-benzo[1,3]dioxole-5-carboxylic acid methyl ester")
