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

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Formula C28H31NO4S
IUPAC Name (2s,3r)-2-[4-[2-[(3s,4s)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
Molecular Mass 477.615 g·mol−1
Heat of Formation -451.9 ± 16.7 kJ·mol−1
Dipole Moment 3.08 ± 1.08 D
Volume 573.95 Å 3
Surface Area 480.71 Å 2
HOMO Energy -8.28 ± 0.55 eV
LUMO Energy 2.68 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3r)-2-(4-{2-[(3s,4s)-3,4-dimethylpyrrolidin-1-yl]ethoxy}phenyl)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
  • (2s,3r)-2-[4-[2-[(3s,4s)-3,4-dimethyl-1-pyrrolidinyl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
  • (2s,3r)-2-[4-[2-[(3s,4s)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
  • compound 16
InChIKey COJFASLRENZFLP-FNZLKOBSSA-N
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