(3R,5R)-3,5-Dihydroxy-7-[(1S,2S,8S,8Ar)-2-Methyl-8-{[(2S)-2-Methylbutanoyl]Oxy}-1,2,6,7,8,8A-Hexahydro-1-Naphthalenyl]Heptanoic Acid

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Properties Simple | Detailed

Formula C23H36O6
IUPAC Name (3r,5r)-7-[(1s,2s,8s,8ar)-2-methyl-8-[(2s)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-heptanoic acid
Molecular Mass 408.528 g·mol−1
Heat of Formation -1303.4 ± 16.7 kJ·mol−1
Dipole Moment 3.64 ± 1.08 D
Volume 529.27 Å 3
Surface Area 420.76 Å 2
HOMO Energy -9.05 ± 0.55 eV
LUMO Energy 0.31 ± eV
Point Group Symmetry C1
Synonyms
  • (3r,5r)-7-[(1s,2s,8s,8ar)-2-methyl-8-[(2s)-2-methyl-1-oxobutoxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
  • (3r,5r)-7-[(1s,2s,8s,8ar)-2-methyl-8-[(2s)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-enanthic acid
  • (3r,5r)-7-[(1s,2s,8s,8ar)-2-methyl-8-[(2s)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-heptanoic acid
  • (3r,5r)-7-[(1s,2s,8s,8ar)-2-methyl-8-[(2s)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
InChIKey BOZILQFLQYBIIY-INTXDZFKSA-N
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