(2S,3R,4S)-2-[(3R,4Ar,6Ar,12S,12As,12Br)-12-Hydroxy-3-(2-Hydroxy-2-Propanyl)-6A,12B-Dimethyl-8,11-Dioxo-1,2,3,4A,5,6,6A,8,11,12,12A,12B-Dodecahydropyrano[3,2-A]Xanthen-9-Yl]-4-Methyl-3-Hexanyl Acetate

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Formula C30H44O8
IUPAC Name [(1r,2s)-1-[(1s)-1-[(3r,4ar,6ar,12s,12as,12br)-12-hydroxy-3-(1-hydroxy-1-methyl-ethyl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]ethyl]-2-methyl-butyl] acetate
Molecular Mass 532.666 g·mol−1
Heat of Formation -1568.0 ± 16.7 kJ·mol−1
Dipole Moment 3.53 ± 1.08 D
Volume 656.29 Å 3
Surface Area 488.51 Å 2
HOMO Energy -9.53 ± 0.55 eV
LUMO Energy 1.45 ± eV
Point Group Symmetry C1
Synonyms
  • [(1r,2s)-1-[(1s)-1-[(3r,4ar,6ar,12s,12as,12br)-12-hydroxy-3-(1-hydroxy-1-methyl-ethyl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydrochromeno[6,5-b]chromen-9-yl]ethyl]-2-methyl-butyl] acetate
  • [(2s,3r,4s)-2-[(3r,4ar,6ar,12s,12as,12br)-12-hydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydrochromeno[6,5-b]chromen-9-yl]-4-methyl-hexan-3-yl] ethanoate
  • [(2s,3r,4s)-2-[(3r,4ar,6ar,12s,12as,12br)-12-hydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydrochromeno[6,5-b]chromen-9-yl]-4-methylhexan-3-yl] acetate
  • acetic acid [(1r,2s)-1-[(1s)-1-[(3r,4ar,6ar,12s,12as,12br)-12-hydroxy-3-(1-hydroxy-1-methyl-ethyl)-8,11-diketo-6a,12b-dimethyl-1,2,3,4a,5,6,12,12a-octahydrochromeno[6,5-b]chromen-9-yl]ethyl]-2-methyl-butyl] ester
  • acetic acid [(1r,2s)-1-[(1s)-1-[(3r,4ar,6ar,12s,12as,12br)-12-hydroxy-3-(1-hydroxy-1-methylethyl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydrochromeno[6,5-b]chromen-9-yl]ethyl]-2-methylbutyl] ester
  • cochlioquinone a
  • epi-cochlioquinone a
CAS Number(s)
  • 32450-25-2
InChIKey UWSYUCZPPVXEKW-MHUJPXPPSA-N
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