(3R,3As,4S,8Ar)-3-Hydroxy-3-Isopropyl-6,8A-Dimethyl-1,2,3,3A,4,5,8,8A-Octahydro-4-Azulenyl 4-Hydroxybenzoate

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Properties Simple | Detailed

Formula C22H30O4
IUPAC Name [(3r,3as,4s,8ar)-3-hydroxy-3-isopropyl-6,8a-dimethyl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate
Molecular Mass 358.471 g·mol−1
Heat of Formation -797.4 ± 16.7 kJ·mol−1
Dipole Moment 2.41 ± 1.08 D
Volume 455.45 Å 3
Surface Area 356.75 Å 2
HOMO Energy -9.26 ± 0.55 eV
LUMO Energy -0.54 ± eV
Point Group Symmetry C1
Synonyms
  • 4-hydroxybenzoic acid [(3r,3as,4s,8ar)-3-hydroxy-3-isopropyl-6,8a-dimethyl-1,2,3a,4,5,8-hexahydroazulen-4-yl] ester
  • 4-oxy-6-(4-oxybezoyloxy)dauc-8,9-en
  • [(3r,3as,4s,8ar)-3-hydroxy-3-isopropyl-6,8a-dimethyl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate
  • [(3r,3as,4s,8ar)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate
  • benzoic acid, 4-hydroxy-, (3r,3as,4s,8ar)-1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-4-azulenyl ester
  • benzoic acid, 4-hydroxy-, 1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-4-azulenyl ester, (3r-(3alpha,3abeta,4beta,8aalpha))-
  • ferutinin
  • from ferula tingiatana
  • isolated from the plant ferula tenuisecta
  • jaeschkeanadiol p-hydroxy benzoate
  • jaeschkeanadiol p-hydroxybenzoate
CAS Number(s)
  • 41743-44-6
  • 69500-35-2
InChIKey CYSHNJQMYORNJI-YUVXSKOASA-N
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