Methyl 3-[(2R,4As,5S,6R,7R,8As)-7-Hydroxy-6-(2-Hydroxy-2-Propanyl)-2,5,8A-Trimethyl-2-Vinyloctahydro-2H-Chromen-5-Yl]Propanoate

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Properties Simple | Detailed

Formula C21H36O5
IUPAC Name methyl 3-[(2r,4as,5s,6r,7r,8as)-7-hydroxy-6-(1-hydroxy-1-methyl-ethyl)-2,5,8a-trimethyl-2-vinyl-3,4,4a,6,7,8-hexahydrochromen-5-yl]propanoate
Molecular Mass 368.508 g·mol−1
Heat of Formation -1090.7 ± 16.7 kJ·mol−1
Dipole Moment 0.76 ± 1.08 D
Volume 471.49 Å 3
Surface Area 369.07 Å 2
HOMO Energy -9.72 ± 0.55 eV
LUMO Energy 0.99 ± eV
Point Group Symmetry C1
Synonyms
  • 2h-1-benzopyran-5-propanoic acid, 2-ethenyloctahydro-7-hydroxy-6-(1-hydroxy-1-methylethyl)-2,5,8a-trimethyl-, methyl ester, (2r,4as,5s,6r,7r,8as)-
  • 3-[(2r,4as,5s,6r,7r,8as)-7-hydroxy-6-(1-hydroxy-1-methyl-ethyl)-2,5,8a-trimethyl-2-vinyl-3,4,4a,6,7,8-hexahydrochromen-5-yl]propionic acid methyl ester
  • 3-[(2r,4as,5s,6r,7r,8as)-7-hydroxy-6-(1-hydroxy-1-methylethyl)-2,5,8a-trimethyl-2-vinyl-3,4,4a,6,7,8-hexahydrochromen-5-yl]propanoic acid methyl ester
  • 3-[7-hydroxy-6-(1-hydroxy-1-methyl-ethyl)-2,5,8a-trimethyl-2-vinyl-octahydro-chromen-5-yl]-propionic acid methyl ester
  • agallochin m
  • methyl 3-[(2r,4as,5s,6r,7r,8as)-2-ethenyl-7-hydroxy-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-5-yl]propanoate
  • methyl 3-[(2r,4as,5s,6r,7r,8as)-7-hydroxy-6-(1-hydroxy-1-methyl-ethyl)-2,5,8a-trimethyl-2-vinyl-3,4,4a,6,7,8-hexahydrochromen-5-yl]propanoate
  • methyl ent-13-epi-8,13-epoxy-4,6alpha-dihydroxy-3,4-secolabd-14-en-3-oate
  • methyl rel-3-[(2r,4as,5s,6r,7r,8as)-7-hydroxy-6-(1-hydroxy-1-methylethyl)-2,5,8a-trimethyl-2-vinyloctahydro-2h-chromen-5-yl]propanoate
InChIKey RVQIZLRIVISTLI-QHMRTVNZSA-N
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