![5-[(4aS,6aS,11aS)-6-keto-2,3,4,4a,7,8,9,11a-octahydro-1H-benzo[b][1,4]benzodioxepin-6a-yl]valeric acid methyl ester](/api/spectrum/DCE6cL6A6Lt/structure.png?h=300&w=458 "5-[(4aS,6aS,11aS)-6-keto-2,3,4,4a,7,8,9,11a-octahydro-1H-benzo[b][1,4]benzodioxepin-6a-yl]valeric acid methyl ester")
| SpectraBase Compound ID | BnzqkT8IKut |
|---|---|
| InChI | InChI=1S/C19H28O5/c1-22-17(20)11-5-7-13-19-12-6-4-10-16(19)23-14-8-2-3-9-15(14)24-18(19)21/h10,14-15H,2-9,11-13H2,1H3/t14-,15-,19+/m0/s1 |
| InChIKey | DHIBAYGELWVDGM-YZVOILCLSA-N |
| Mol Weight | 336.43 g/mol |
| Molecular Formula | C19H28O5 |
| Exact Mass | 336.193674 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | DCE6cL6A6Lt |
|---|---|
| Name | 5-[(4aS,6aS,11aS)-6-keto-2,3,4,4a,7,8,9,11a-octahydro-1H-benzo[b][1,4]benzodioxepin-6a-yl]valeric acid methyl ester |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C19H28O5 |
| InChI | InChI=1S/C19H28O5/c1-22-17(20)11-5-7-13-19-12-6-4-10-16(19)23-14-8-2-3-9-15(14)24-18(19)21/h10,14-15H,2-9,11-13H2,1H3/t14-,15-,19+/m0/s1 |
| InChIKey | DHIBAYGELWVDGM-YZVOILCLSA-N |
| Molecular Weight | 336.428 g/mol |
| SMILES | [C@@]12(C(O[C@]3(CCCC[C@@]3(OC2=CCCC1)[H])[H])=O)CCCCC(=O)OC |
| SPLASH | splash10-0pbc-0905000000-3481333049ce60744a48 |
| Source of Spectrum | KC-0-3444-6 |
| Synonyms | 5-[(4aS,6aS,11aS)-6-oxo-2,3,4,4a,7,8,9,11a-octahydro-1H-benzo[b][1,4]benzodioxepin-6a-yl]pentanoic acid methyl ester Methyl 5-[(4aS,6aS,11aS)-6-oxidanylidene-2,3,4,4a,7,8,9,11a-octahydro-1H-benzo[b][1,4]benzodioxepin-6a-yl]pentanoate Methyl 5-[(4aS,6aS,11aS)-6-oxo-2,3,4,4a,7,8,9,11a-octahydro-1H-benzo[b][1,4]benzodioxepin-6a-yl]pentanoate |
| Wiley ID | 782779 |