(3S)-6,8-Dihydroxy-3-[2-(4-Methoxyphenyl)Ethyl]-3,4-Dihydro-1H-Isochromen-1-One

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Properties Simple | Detailed

Formula C18H18O5
IUPAC Name (3s)-6,8-dihydroxy-3-[2-(4-methoxyphenyl)ethyl]isochroman-1-one
Molecular Mass 314.333 g·mol−1
Heat of Formation -731.1 ± 16.7 kJ·mol−1
Dipole Moment 6.80 ± 1.08 D
Volume 365.23 Å 3
Surface Area 335.87 Å 2
HOMO Energy -8.77 ± 0.55 eV
LUMO Energy -0.56 ± eV
Point Group Symmetry C1
Synonyms
  • (3s)-6,8-dihydroxy-3-[2-(4-methoxyphenyl)ethyl]-1-isochromanone
  • (3s)-6,8-dihydroxy-3-[2-(4-methoxyphenyl)ethyl]isochroman-1-one
  • 1h-2-benzopyran-1-one, 3,4-dihydro-6,8-dihydroxy-3-(2-(4-methoxyphenyl)ethyl)-, (s)-
  • 3,4-dihydro-6,8-dihydroxy-3-(2-(4-methoxyphenyl)ethyl)-1h-2-benzopyran-1-one
  • agrimonolide
  • megxp0_000428
CAS Number(s)
  • 21499-24-1
InChIKey TYFJTEPDESMEHE-HNNXBMFYSA-N
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