(2R,2As,4Ar,7Ar,7Br)-3-Formyl-2A,4A-Dihydroxy-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 C23H28O7
IUPAC Name [(2r,2as,4ar,7ar,7br)-3-formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1h-cyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methyl-benzoate
Molecular Mass 416.464 g·mol−1
Heat of Formation -1212.5 ± 16.7 kJ·mol−1
Dipole Moment 4.05 ± 1.08 D
Volume 490.45 Å 3
Surface Area 379.86 Å 2
HOMO Energy -9.51 ± 0.55 eV
LUMO Energy -0.58 ± eV
Point Group Symmetry C1
Synonyms
  • benzoic acid, 2,4-dihydroxy-6-methyl-, 3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-2a,4a-dihydroxy-6,6,7b-trimethyl-1h-cyclobut(e)inden-2-yl ester, (2alpha,2abeta,4aalpha,7aalpha,7bbeta)-(+)-
CAS Number(s)
  • 135247-96-0
InChIKey CXDPJDYGYSRNDR-MTJRIOAFSA-N
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