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

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Properties Simple | Detailed

Formula C23H28O5
IUPAC Name [(2r,2ar,4as,7as,7br)-3-formyl-6,6,7b-trimethyl-2,2a,4a,5,7,7a-hexahydro-1h-cyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methyl-benzoate
Molecular Mass 384.465 g·mol−1
Heat of Formation -834.5 ± 16.7 kJ·mol−1
Dipole Moment 3.53 ± 1.08 D
Volume 476.61 Å 3
Surface Area 367.31 Å 2
HOMO Energy -9.48 ± 0.55 eV
LUMO Energy -0.25 ± eV
Point Group Symmetry C1
Synonyms
  • armillarivin
  • benzoic acid, 2,4-dihydroxy-6-methyl-, 3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-6,6,7b-trimethyl-1h-cyclobut(e)inden-2-yl ester, (2alpha,2abeta,4aalpha,7aalpha,7bbeta)-(+)-
CAS Number(s)
  • 135247-97-1
InChIKey NFCOJBIECSQMAM-JQISRXLJSA-N
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