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Home> Encyclopedia > Hot Product Listed 5   > 5a-Cholest-2-ene-2-carbonitrile,3-methoxy- (7CI,8CI)
1013634-99-5 structure

5a-Cholest-2-ene-2-carbonitrile,3-methoxy- (7CI,8CI)

Iupac Name:7-hydroxy-3-iodochromen-4-one
CAS No.:1013634-99-5
EINECS(EC#): 278-592-7
Molecular Weight:288.04
Molecular Formula:C19H18O7 (isomer)
Names and Identifiers
Synonyms

3-methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-4,5,6,7,8 NSC157919 ZINC118925192

Inchi
InChI=1S/C9H5IO3/c10-7-4-13-8-3-5(11)1-2-6(8)9(7)12/h1-4,11H
InChkey
VLNVZSXVAGSIHK-UHFFFAOYSA-N
Canonical Smiles
C1=CC2=C(C=C1O)OC=C(C2=O)I
Properties
Density
1.204
Boiling Point
554.3°Cat760mmHg
Computational chemical data
  • Molecular Weight:288.04g/mol
  • Molecular Formula:C19H18O7
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.1
  • Exact Mass:287.928
  • Monoisotopic Mass:287.928
  • Complexity:262
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:46.5A^2
  • Heavy Atom Count:13
  • 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: AAADcYBwMAAAAgAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAgCAAADASimAIwBoAABgCI AqBSAAACCAAkIAAIiAEGCMgMJzaGNRqAcWAl4BUIuYeI7KzOIAAACAAIAABAAAAQABAAAAAAAAAA AA==
 
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