(2S,3R)-3-(4-Hydroxyphenyl)-2-{4-[(2S)-2-(1-Pyrrolidinyl)Propoxy]Phenyl}-2,3-Dihydro-1,4-Benzoxathiin-6-Ol

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Formula C27H29NO4S
IUPAC Name (2s,3r)-3-(4-hydroxyphenyl)-2-[4-[(2s)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
Molecular Mass 463.588 g·mol−1
Heat of Formation -402.9 ± 16.7 kJ·mol−1
Dipole Moment 3.25 ± 1.08 D
Volume 552.37 Å 3
Surface Area 458.03 Å 2
HOMO Energy -8.27 ± 0.55 eV
LUMO Energy 2.70 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3r)-3-(4-hydroxyphenyl)-2-(4-{[(2s)-2-pyrrolidin-1-ylpropyl]oxy}phenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
  • (2s,3r)-3-(4-hydroxyphenyl)-2-[4-[(2s)-2-1-pyrrolidinylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
  • (2s,3r)-3-(4-hydroxyphenyl)-2-[4-[(2s)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
  • aij
  • compound 18
InChIKey UZOOIPXOYYJULJ-RHLLTPQKSA-N
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