(2R,2As,4As,7As,7Br)-2-[(2,4-Dihydroxy-6-Methylbenzoyl)Oxy]-2A-Hydroxy-6,6,7B-Trimethyl-2,2A,4A,5,6,7,7A,7B-Octahydro-1H-Cyclobuta[E]Indene-3-Carboxylic Acid

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Formula C23H28O7
IUPAC Name (2r,2as,4as,7as,7br)-2-(2,4-dihydroxy-6-methyl-benzoyl)oxy-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-3-carboxylic acid
Molecular Mass 416.464 g·mol−1
Heat of Formation -1283.9 ± 16.7 kJ·mol−1
Dipole Moment 3.16 ± 1.08 D
Volume 488.83 Å 3
Surface Area 381.48 Å 2
HOMO Energy -9.38 ± 0.55 eV
LUMO Energy -0.35 ± eV
Point Group Symmetry C1
Synonyms
  • (2r-(2alpha,2abeta,4aalpha,7aalpha,7bbeta))-2-((2,4-dihydroxy-6-methylbenzoyl)oxy)-2,2a,4a,5,6,7,7a,7b-octahydro-2a-hydroxy-6,6,7b-trimethyl-1h-cyclobut(e)indene-3-carboxylic acid
  • 1h-cyclobut(e)indene-3-carboxylic acid, 2-((2,4-dihydroxy-6-methylbenzoyl)oxy)-2,2a,4a,5,6,7,7a,7b-octahydro-2a-hydroxy-6,6,7b-trimethyl-, (2r-(2alpha,2abeta,4aalpha,7aalpha,7bbeta))-
CAS Number(s)
  • 129251-06-5
InChIKey AOCKXACXCVTXBB-NJHYUGCKSA-N
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