| SpectraBase Compound ID | Jc8JQT1BlD3 |
|---|---|
| InChI | InChI=1S/C17H27ClO3/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 | MTDCHFXDGJENRN-OWVAZHOYSA-N |
| Mol Weight | 314.85 g/mol |
| Molecular Formula | C17H27ClO3 |
| Exact Mass | 314.164872 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 735t59wsm3w |
|---|---|
| Name | (3S,4S,5R)-5-Acetoxy-3-chloro-4-hydroxycaryophyll-8(13)-ene |
| Alternate Name(s) | (5R,6S,7S)-7-chloro-6-hydroxy-6,10,10-trimethyl-2-methylenebicyclo[7.2.0]undec-5-yl acetate Acetic acid (1S,5R,6S,7S,9R)-7-chloro-6-hydroxy-6,10,10-trimethyl-2-methylene-bicyclo[7.2.0]undec-5-yl ester [(1R,3S,4S,5R,9S)-3-chloro-4-hydroxy-4,11,11-trimethyl-8-methylidene-5-bicyclo[7.2.0]undecanyl] acetate [(1R,3S,4S,5R,9S)-3-chloro-4-hydroxy-4,11,11-trimethyl-8-methylene-5-bicyclo[7.2.0]undecanyl] acetate [(1R,3S,4S,5R,9S)-3-chloranyl-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 | C17H27ClO3 |
| InChI | InChI=1S/C17H27ClO3/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 | MTDCHFXDGJENRN-OWVAZHOYSA-N |
| Molecular Weight | 314.853 g/mol |
| SMILES | O[C@@]1([C@](C[C@@]2([C@](CC2(C)C)(C(CC[C@]1(OC(=O)C)[H])=C)[H])[H])(Cl)[H])C |
| SPLASH | splash10-002f-9300000000-9388d7a9980ba973b7ce |
| Source of Spectrum | J-62-1968-11 |
| Wiley ID | 1315030 |