(3Ar,6As,7R,8R,10R,10Ar,10Bs)-3A,7,8,10A-Tetrahydroxy-5-(Hydroxymethyl)-8-Isopropenyl-2,10-Dimethyl-4,6A,7,8,9,10,10A,10B-Octahydrobenzo[E]Azulen-3(3Ah)-One

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Formula C20H28O6
IUPAC Name (3ar,6as,7r,8r,10r,10ar,10bs)-3a,7,8,10a-tetrahydroxy-5-(hydroxymethyl)-8-isopropenyl-2,10-dimethyl-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-3-one
Molecular Mass 364.433 g·mol−1
Heat of Formation -1028.2 ± 16.7 kJ·mol−1
Dipole Moment 4.65 ± 1.08 D
Volume 431.94 Å 3
Surface Area 336.45 Å 2
HOMO Energy -9.66 ± 0.55 eV
LUMO Energy -0.45 ± eV
Point Group Symmetry C1
Synonyms
  • (3ar,6as,7r,8r,10r,10ar,10bs)-3a,7,8,10a-tetrahydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-prop-1-en-2-yl-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-3-one
  • (3ar,6as,7r,8r,10r,10ar,10bs)-3a,7,8,10a-tetrahydroxy-5-(hydroxymethyl)-8-isopropenyl-2,10-dimethyl-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-3-one
  • (3ar,6as,7r,8r,10r,10ar,10bs)-3a,7,8,10a-tetrahydroxy-8-isopropenyl-2,10-dimethyl-5-methylol-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-3-one
  • benz(e)azulen-3(3ah)-one, 4,6a,7,8,9,10,10a,10b-octahydro-3a,7,8,10a-tetrahydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-(1-methylethenyl)-, (3ar-(3aalpha,6aalpha,7beta,8beta,10beta,10abeta,10bbeta))-
  • resiniferonol
CAS Number(s)
  • 57444-60-7
InChIKey XJOIANWCBZYENR-IXUTXISSSA-N
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