(1S,3S,4Ar,8S,8As)-7-[(2R)-2-Hexanyl]-6-Hydroxy-8-(3-Hydroxypropanoyl)-3,8-Dimethyl-5-Oxo-1,2,3,4,4A,5,8,8A-Octahydro-1-Naphthalenecarboxylic Acid

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Properties Simple | Detailed

Formula C22H34O6
IUPAC Name (1s,3s,4ar,8s,8as)-6-hydroxy-8-(3-hydroxypropanoyl)-3,8-dimethyl-7-[(1r)-1-methylpentyl]-5-oxo-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid
Molecular Mass 394.502 g·mol−1
Heat of Formation -1282.6 ± 16.7 kJ·mol−1
Dipole Moment 3.05 ± 1.08 D
Volume 496.57 Å 3
Surface Area 378.66 Å 2
HOMO Energy -9.42 ± 0.55 eV
LUMO Energy -0.54 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,3s,4ar,8s,8as)-6-hydroxy-8-(3-hydroxy-1-oxopropyl)-3,8-dimethyl-7-[(1r)-1-methylpentyl]-5-oxo-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid
  • (1s,3s,4ar,8s,8as)-6-hydroxy-8-(3-hydroxypropanoyl)-3,8-dimethyl-7-[(1r)-1-methylpentyl]-5-oxo-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid
  • (1s,3s,4ar,8s,8as)-6-hydroxy-8-(3-hydroxypropanoyl)-5-keto-3,8-dimethyl-7-[(1r)-1-methylpentyl]-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid
  • (1s,3s,4ar,8s,8as)-7-[(2r)-hexan-2-yl]-6-hydroxy-8-(3-hydroxypropanoyl)-3,8-dimethyl-5-oxo-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid
  • 1-naphthalenecarboxylic acid, 1,2,3,4,4a,5,8,8a-octahydro-6-hydroxy-8-(3-hydroxy-1-oxopropyl)-3,8-dimethyl-7-[(1r)-1-methylpentyl]-5-oxo-, (1s,3s,4ar,8s,8as)-
  • cytosporic acid
InChIKey DHAUNSINPICAFU-DSGRLQPCSA-N
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