| SpectraBase Spectrum ID |
LTmyDmuBsrw |
| Name |
Methyl ester of octahydro-2,7-dimethyl-4A-(4-methylpentyl)-4H-benzo[3,4]cyclobuta[1,2-D]-1,3-dioxin-8-acetic acid |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
352.261359635 u |
| Formula |
C21H36O4 |
| InChI |
InChI=1S/C21H36O4/c1-13(2)7-6-10-21-12-24-15(4)25-20(21)19-16(11-18(22)23-5)14(3)8-9-17(19)21/h13-17,19-20H,6-12H2,1-5H3 |
| InChIKey |
CSOGPVVCLNZWJE-UHFFFAOYSA-N |
| Molecular Weight |
352.515 g/mol |
| SMILES |
C12(C(OC(OC2)C)C2C1CCC(C)C2CC(=O)OC)CCCC(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.893941 |
![Methyl ester of Octahydro-2,7-dimethyl-4a-(4-methylpentyl)-4H-benzo[3,4]cyclobuta[1,2-d]-1,3-dioxin-8-acetic acid](/api/spectrum/LTmyDmuBsrw/structure.png?h=300&w=458 "Methyl ester of Octahydro-2,7-dimethyl-4a-(4-methylpentyl)-4H-benzo[3,4]cyclobuta[1,2-d]-1,3-dioxin-8-acetic acid")
