(1R,3Z,5S,7S)-3-[(3,4-Dihydroxyphenyl)(Hydroxy)Methylene]-1-[(2R)-2-Isopropenyl-5-Methyl-5-Hexen-1-Yl]-6,6-Dimethyl-5,7-Bis(3-Methyl-2-Buten-1-Yl)Bicyclo[3.3.1]Nonane-2,4,9-Trione

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Properties Simple | Detailed

Formula C38H50O6
IUPAC Name 4-[(z)-[(1r,5s,7s)-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2r)-5-methyl-2-(1-methylvinyl)hex-5-enyl]-2,4,9-trioxo-3-bicyclo[3.3.1]nonanylidene]-oxido-methyl]benzene-3,5,6-triide-1,2-diolate
Molecular Mass 602.800 g·mol−1
Heat of Formation -1061.6 ± 16.7 kJ·mol−1
Dipole Moment 2.58 ± 1.08 D
Volume 774.97 Å 3
Surface Area 518.55 Å 2
HOMO Energy -9.05 ± 0.55 eV
LUMO Energy 2.29 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,3z,5r,7s)-3-[(3,4-dihydroxyphenyl)-hydroxy-methylene]-5-[(2r)-2-isopropenyl-5-methyl-hex-5-enyl]-8,8-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
  • (1s,3z,5r,7s)-3-[(3,4-dihydroxyphenyl)-hydroxy-methylidene]-8,8-dimethyl-1,7-bis(3-methylbut-2-enyl)-5-[(2r)-5-methyl-2-prop-1-en-2-yl-hex-5-enyl]bicyclo[3.3.1]nonane-2,4,9-trione
  • (1s,3z,5r,7s)-3-[(3,4-dihydroxyphenyl)-hydroxymethylene]-5-[(2r)-2-isopropenyl-5-methylhex-5-enyl]-8,8-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
  • (1s,3z,5r,7s)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-8,8-dimethyl-1,7-bis(3-methylbut-2-enyl)-5-[(2r)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]bicyclo[3.3.1]nonane-2,4,9-trione
  • xanthochymol
CAS Number(s)
  • 52617-32-0
InChIKey TZZQZCIACNYHBG-NDVZVQCQSA-N
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