Bookmark and Share
Please login to be able to add spectra, identifiers, links and publications.
  • Comments
  • Image
  • Spectrum
  • CIF
  • Identifier
  • Description
  • Add:
Inherent Properties, Identifiers and References
ChemSpider ID: 4046347
Empirical Formula: C22H21Br3O4
Molecular Weight: 589.1117
Nominal Mass: 586 Da
Average Mass: 589.1117 Da
Monoisotopic Mass: 585.898974 Da
Systematic Name: methyl 1-[5-bromo-1-(dibromomethyl)-6,6-dimethyl-bicyclo[2.1.1]he​xane-4-carbonyl]oxynaphthalene-2-carboxylate
SMILES: BrC(Br)C34CCC(C(=O)Oc2c1ccccc1ccc2C(=O)OC)(C3(C)C)C4Br Copy
InChI: InChI=1/C22H21Br3O4/c1-20(2)21(18(24)25)10-11-22(20,17(21)23)19(2​7)29-15-13-7-5-4-6-12(13)8-9-14(15)16(26)28-3/h4-9,17-18H,10-11H2​,1-3H3 Copy
InChIKey: CVKNBOURFHAAAB-UHFFFAOYAW
Std. InChI: InChI=1S/C22H21Br3O4/c1-20(2)21(18(24)25)10-11-22(20,17(21)23)19(​27)29-15-13-7-5-4-6-12(13)8-9-14(15)16(26)28-3/h4-9,17-18H,10-11H​2,1-3H3 Copy
Std. InChIKey: CVKNBOURFHAAAB-UHFFFAOYSA-N
Associated Data Sources and Commercial SuppliersFilter
Names and Synonyms
Predicted Properties
SimBioSys LASSO