| SpectraBase Compound ID | J8orTCseeDO |
|---|---|
| InChI | InChI=1S/C17H27BrO3/c1-10-6-7-15(21-11(2)19)17(5,20)14(18)8-13-12(10)9-16(13,3)4/h12-15,20H,1,6-9H2,2-5H3/t12-,13-,14+,15-,17-/m1/s1 |
| InChIKey | VHJWMVKZLQNRAW-OWVAZHOYSA-N |
| Mol Weight | 359.3 g/mol |
| Molecular Formula | C17H27BrO3 |
| Exact Mass | 358.114358 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 99rpBTbrVAj |
|---|---|
| Name | (3S,4S,5R)-5-Acetoxy-3-bromo-4-hydroxycaryophyll-8(13)-ene |
| Alternate Name(s) | (2S,3S,4R)-2-bromo-3-hydroxy-2,6,10,10-tetramethylbicyclo[7.2.0]undec-7-en-4-yl acetate Acetic acid (2R,6R,8S)-7-(S)-bromo-6-hydroxy-6,10,10-trimethyl-2-(S)-methylene-bicyclo[7.2.0]undec-5-yl ester [(1R,3S,4S,5R,9S)-3-bromo-4-hydroxy-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undecanyl] acetate [(1R,3S,4S,5R,9S)-3-bromo-4-hydroxy-4,11,11-trimethyl-8-methylene-5-bicyclo[7.2.0]undecanyl] acetate [(1R,3S,4S,5R,9S)-3-bromanyl-4,11,11-trimethyl-8-methylidene-4-oxidanyl-5-bicyclo[7.2.0]undecanyl] ethanoate |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C17H27BrO3 |
| InChI | InChI=1S/C17H27BrO3/c1-10-6-7-15(21-11(2)19)17(5,20)14(18)8-13-12(10)9-16(13,3)4/h12-15,20H,1,6-9H2,2-5H3/t12-,13-,14+,15-,17-/m1/s1 |
| InChIKey | VHJWMVKZLQNRAW-OWVAZHOYSA-N |
| Molecular Weight | 359.304 g/mol |
| SMILES | O[C@@]1([C@](C[C@@]2([C@](C(CC[C@]1(OC(=O)C)[H])=C)([H])CC2(C)C)[H])(Br)[H])C |
| SPLASH | splash10-0006-9210000000-ced41a279502e1457c47 |
| Source of Spectrum | J-62-1969-11 |
| Wiley ID | 1346878 |