6A,8A-Dihydroxy-3-Oxo-4Bh-Guaia-10(14),11(13)-Dien-12-Oic Acid 12,6-Lactone

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Properties Simple | Detailed

Formula C15H18O4
IUPAC Name (3ar,4s,6ar,9s,9ar,9br)-4-hydroxy-9-methyl-3,6-dimethylene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
Molecular Mass 262.301 g·mol−1
Heat of Formation -626.3 ± 16.7 kJ·mol−1
Dipole Moment 5.42 ± 1.08 D
Volume 313.22 Å 3
Surface Area 264.96 Å 2
HOMO Energy -10.16 ± 0.55 eV
LUMO Energy -0.33 ± eV
Point Group Symmetry C1
Synonyms
  • (3ar,4s,6ar,9s,9ar,9br)-4-hydroxy-9-methyl-3,6-dimethylene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[5,4-d]furan-2,8-dione
  • (3ar,4s,6ar,9s,9ar,9br)-4-hydroxy-9-methyl-3,6-dimethylene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[5,4-d]furan-2,8-quinone
  • (3ar,4s,6ar,9s,9ar,9br)-4-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[5,4-d]furan-2,8-dione
  • grosshemin
InChIKey YGMIBVIKXJJQQJ-MSOSQAFRSA-N
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