(2S,3R)-3-(4-Hydroxyphenyl)-2-{4-[(2R)-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-[(2r)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
Molecular Mass 463.588 g·mol−1
Heat of Formation -406.3 ± 16.7 kJ·mol−1
Dipole Moment 3.46 ± 1.08 D
Volume 554.32 Å 3
Surface Area 459.13 Å 2
HOMO Energy -8.26 ± 0.55 eV
LUMO Energy 2.71 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3r)-3-(4-hydroxyphenyl)-2-(4-{[(2r)-2-pyrrolidin-1-ylpropyl]oxy}phenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
  • (2s,3r)-3-(4-hydroxyphenyl)-2-[4-[(2r)-2-1-pyrrolidinylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
  • (2s,3r)-3-(4-hydroxyphenyl)-2-[4-[(2r)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
  • ait
  • compound 19
InChIKey UZOOIPXOYYJULJ-BLIZRMSTSA-N
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