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

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Formula C27H29NO4S
IUPAC Name (2s,3r)-3-(4-hydroxyphenyl)-2-[4-[2-(1-piperidyl)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
Molecular Mass 463.588 g·mol−1
Heat of Formation -421.8 ± 16.7 kJ·mol−1
Dipole Moment 2.04 ± 1.08 D
Volume 552.61 Å 3
Surface Area 456.78 Å 2
HOMO Energy -8.29 ± 0.55 eV
LUMO Energy 2.68 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3r)-2-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-2,3-dihydro-3-(4-hydroxyphenyl)benzo[b][1,4]oxathiin-6-ol
  • (2s,3r)-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
  • (2s,3r)-3-(4-hydroxyphenyl)-2-[4-(2-piperidinoethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
  • (2s,3r)-3-(4-hydroxyphenyl)-2-[4-[2-(1-piperidyl)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
  • compound 4-d
InChIKey TWZNCTCQAGRUGQ-RRPNLBNLSA-N
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