(S)-Humulone

Molecule SVG Image

Properties Simple | Detailed

Formula C21H30O5
IUPAC Name (6s)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
Molecular Mass 362.460 g·mol−1
Heat of Formation -995.0 ± 16.7 kJ·mol−1
Dipole Moment 3.33 ± 1.08 D
Volume 457.53 Å 3
Surface Area 358.37 Å 2
HOMO Energy -9.30 ± 0.55 eV
LUMO Energy -0.93 ± eV
Point Group Symmetry C1
Synonyms
  • (6r)-3,5,6-trihydroxy-2-isovaleryl-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dienone
  • (6s)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
  • (6s)-3,5,6-trihydroxy-2-isovaleryl-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
  • (6s)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(3-methyl-1-oxobutyl)-1-cyclohexa-2,4-dienone
  • .alpha.-bitter acid
  • .alpha.-lupulic acid
  • 1,4,6-trihydroxy-1,3-bis(2-isopentenyl)-5-isovaleryl-3,5-cyclohexadien-2-on
  • 2',3'-dihydro-3'beta,4',6'-trihydroxy-3'alpha,5'-bis(3-methyl-2-butenyl)-2'-oxoisovalerophenon
  • 2-cyclohexadien-1-one, 3,5,6-trihydroxy-4,6-bis(3-methyl-2-butenyl)-2-(3-methyl-1-oxobutyl)-, 6(r)-
  • 3,5,6beta-trihydroxy-2-isovaleryl-4,6alpha-bis(3-methyl-2-butenyl)-2,4-cyclohexadienon
  • alpha-bitter acid
  • alpha-humulon
  • alpha-lupulic acid
  • humolon
  • humulon
  • humulone
  • humulone, mixture of homologues
CAS Number(s)
  • 26472-41-3
InChIKey VMSLCPKYRPDHLN-NRFANRHFSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O