(2S,3R)-2-(4-{2-[(3R,4R)-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-[(3r,4r)-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 -458.2 ± 16.7 kJ·mol−1
Dipole Moment 2.06 ± 1.08 D
Volume 579.0 Å 3
Surface Area 473.52 Å 2
HOMO Energy -8.30 ± 0.55 eV
LUMO Energy 2.67 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3r)-2-(4-{2-[(3r,4r)-3,4-dimethylpyrrolidin-1-yl]ethoxy}phenyl)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
  • (2s,3r)-2-[4-[2-[(3r,4r)-3,4-dimethyl-1-pyrrolidinyl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
  • (2s,3r)-2-[4-[2-[(3r,4r)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
  • compound 15
InChIKey COJFASLRENZFLP-UXHLOXSISA-N
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