![(3R)-3-[(2S,3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e]benzofuran-2-yl]butanoic acid methyl ester](/api/spectrum/1BwphBV6RzV/structure.png?h=300&w=458 "(3R)-3-[(2S,3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e]benzofuran-2-yl]butanoic acid methyl ester")
| SpectraBase Compound ID | 68xTFah5E7C |
|---|---|
| InChI | InChI=1S/C21H36O3/c1-14(12-18(22)23-6)15-13-17-20(4)10-7-9-19(2,3)16(20)8-11-21(17,5)24-15/h14-17H,7-13H2,1-6H3/t14-,15+,16+,17-,20+,21-/m1/s1 |
| InChIKey | WDYZUBKSPGIQNY-KQYRDANPSA-N |
| Mol Weight | 336.5 g/mol |
| Molecular Formula | C21H36O3 |
| Exact Mass | 336.266445 g/mol |
Mass Spectrum (GC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 1BwphBV6RzV |
|---|---|
| Name | (3R)-3-[(2S,3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e]benzofuran-2-yl]butanoic acid methyl ester |
| CAS Registry Number | 105498-60-0 |
| Copyright | Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C21H36O3 |
| InChI | InChI=1S/C21H36O3/c1-14(12-18(22)23-6)15-13-17-20(4)10-7-9-19(2,3)16(20)8-11-21(17,5)24-15/h14-17H,7-13H2,1-6H3/t14-,15+,16+,17-,20+,21-/m1/s1 |
| InChIKey | WDYZUBKSPGIQNY-KQYRDANPSA-N |
| Molecular Weight | 336.516 g/mol |
| SMILES | [C@]12([C@@]3([C@@](O[C@@](C3)([C@@](CC(=O)OC)(C)[H])[H])(C)CC[C@]1(C(C)(C)CCC2)[H])[H])C |
| SPLASH | splash10-006x-3903000000-39c95567beaf63f2d0b8 |
| Source of Spectrum | F-42-4571-9 |
| Synonyms | (3R)-3-[(2S,3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e]benzofuran-2-yl]butyric acid methyl ester Methyl (3R)-3-[(2S,3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e]benzofuran-2-yl]butanoate Methyl (3R)-3-[(2S,3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]butanoate |
| Wiley ID | 1332721 |