Rocagloic Acid

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Properties Simple | Detailed

Formula C27H26O8
IUPAC Name (1r,2r,3s,3ar,8bs)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1h-cyclopenta[b][1]benzoxole-2-carboxylic acid
Molecular Mass 478.491 g·mol−1
Heat of Formation -1116.5 ± 16.7 kJ·mol−1
Dipole Moment 4.80 ± 1.08 D
Volume 538.85 Å 3
Surface Area 424.18 Å 2
HOMO Energy -8.72 ± 0.55 eV
LUMO Energy 3.13 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,2r,3s,3ar,8bs)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1h-cyclopenta[b]benzofuran-2-carboxylic acid
InChIKey HLORMQRMDNZHJH-PXIJUOARSA-N
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