(2R,2As,4As,7As,7Br)-3-Formyl-2A-Hydroxy-6,6,7B-Trimethyl-2,2A,4A,5,6,7,7A,7B-Octahydro-1H-Cyclobuta[E]Inden-2-Yl 2-Hydroxy-4-Methoxy-6-Methylbenzoate

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Properties Simple | Detailed

Formula C24H30O6
IUPAC Name [(2r,2as,4as,7as,7br)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 2-hydroxy-4-methoxy-6-methyl-benzoate
Molecular Mass 414.491 g·mol−1
Heat of Formation -1018.1 ± 16.7 kJ·mol−1
Dipole Moment 5.21 ± 1.08 D
Volume 495.19 Å 3
Surface Area 395.51 Å 2
HOMO Energy -9.02 ± 0.55 eV
LUMO Energy -0.01 ± eV
Point Group Symmetry C1
Synonyms
  • armillarin
  • benzoic acid, 2-hydroxy-4-methoxy-6-methyl-, 3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-2a-hydroxy-6,6,7b-trimethyl-1h-cyclobut(e)inden-2-yl ester, (2r-(2alpha,2abeta,4aalpha,7aalpha,7bbeta))-
CAS Number(s)
  • 83329-14-0
InChIKey ISKWRTCZWOXOOF-GNMVUSIZSA-N
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