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

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Properties Simple | Detailed

Formula C23H32O5
IUPAC Name [(3r,3as,4s,8ar)-3-hydroxy-3-isopropyl-6,8a-dimethyl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxy-3-methoxy-benzoate
Molecular Mass 388.497 g·mol−1
Heat of Formation -954.5 ± 16.7 kJ·mol−1
Dipole Moment 3.98 ± 1.08 D
Volume 485.41 Å 3
Surface Area 370.85 Å 2
HOMO Energy -9.29 ± 0.55 eV
LUMO Energy -0.57 ± eV
Point Group Symmetry C1
Synonyms
  • 4-hydroxy-3-methoxy-benzoic acid [(3r,3as,4s,8ar)-3-hydroxy-3-isopropyl-6,8a-dimethyl-1,2,3a,4,5,8-hexahydroazulen-4-yl] ester
  • 4-hydroxy-3-methoxybenzoic acid [(3r,3as,4s,8ar)-3-hydroxy-3-isopropyl-6,8a-dimethyl-1,2,3a,4,5,8-hexahydroazulen-4-yl] ester
  • [(3r,3as,4s,8ar)-3-hydroxy-3-isopropyl-6,8a-dimethyl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxy-3-methoxy-benzoate
  • [(3r,3as,4s,8ar)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxy-3-methoxy-benzoate
  • [(3r,3as,4s,8ar)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxy-3-methoxybenzoate
InChIKey YEQVRBJRNFLOQJ-PABCKOPISA-N
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