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Home> Hot Product Listed M   > mollicelline k
801177-62-8 structure

mollicelline k

Iupac Name:1H-imidazol-5-ylmethyl 2-chloroacetate
CAS No.:801177-62-8
Molecular Weight:174.584
Molecular Formula:C7H9CLOS (isomer)
Names and Identifiers
Synonyms

11h-dibenzo(b,e)(1,4)dioxepin-4-carboxaldehyde, 3,7-dihydroxy-1,9-dimethyl-8-(3-methyl-1-oxo-2-buten-1-yl)-11-oxo- 2,9-dihydroxy-4,7-dimethyl-3-(3-methylbut-2-enoyl)-6-oxo-benzo[b][1,4]benzodioxepine-10-carbaldehyde 3,7-dihydroxy-1,9-dimethyl-8-(3-methylbut-2-enoyl)-11-oxo-11h-dibenzo[b,e][1,4]dioxepine-4-carbaldehyde B9ED157N2D chebi:68724 CHEMBL1077767 mollicellin k UNII-B811E427JV COMPONENT GRJLKDCRKHDXSZ-UHFFFAOYSA-N unii-b9ed157n2d

Inchi
InChI=1S/C6H7ClN2O2/c7-1-6(10)11-3-5-2-8-4-9-5/h2,4H,1,3H2,(H,8,9)
InChkey
OCHKDCBBUWOJTP-UHFFFAOYSA-N
Canonical Smiles
C1=C(NC=N1)COC(=O)CCl
Computational chemical data
  • Molecular Weight:174.584g/mol
  • Molecular Formula:C7H9CLOS
  • Compound Is Canonicalized:True
  • Exact Mass:174.02
  • Monoisotopic Mass:174.02
  • Complexity:143
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:55A^2
  • Heavy Atom Count:11
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcYBjMAAEAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgIQAAAACAvhlkYtmBbJlACo ART3bAQAgC2REqABUYA4eQDCTABAKQgXAAAKEAJQICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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