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(5R,5aR,10aR,10bS)-5-Phenylthiooctahydrooxepino[3,4-d]isoxazol[b-1,2]pyrrolo-1(3H)-one

View entire compound with spectra: 1 MS (GC)

(5R,5aR,10aR,10bS)-5-Phenylthiooctahydrooxepino[3,4-d]isoxazol[b-1,2]pyrrolo-1(3H)-one
SpectraBase Compound ID isIj19w1oa
InChI InChI=1S/C16H19NO3S/c18-16-14-12-7-4-9-17(12)20-15(14)13(8-10-19-16)21-11-5-2-1-3-6-11/h1-3,5-6,12-15H,4,7-10H2/t12-,13-,14+,15+/m1/s1
InChIKey YMOCOJCFCZFEQJ-KBXIAJHMSA-N
Mol Weight 305.39 g/mol
Molecular Formula C16H19NO3S
Exact Mass 305.108565 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 3cuSKTNKWGO
Name (5R,5aR,10aR,10bS)-5-Phenylthiooctahydrooxepino[3,4-d]isoxazol[b-1,2]pyrrolo-1(3H)-one
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C16H19NO3S
InChI InChI=1S/C16H19NO3S/c18-16-14-12-7-4-9-17(12)20-15(14)13(8-10-19-16)21-11-5-2-1-3-6-11/h1-3,5-6,12-15H,4,7-10H2/t12-,13-,14+,15+/m1/s1
InChIKey YMOCOJCFCZFEQJ-KBXIAJHMSA-N
Molecular Weight 305.392 g/mol
SMILES [C@]12([C@]([C@]3(CCCN3O2)[H])(C(OCC[C@]1(Sc1ccccc1)[H])=O)[H])[H]
SPLASH splash10-000i-9301000000-07e25e6947e0ad55d1eb
Source of Spectrum F-53-16815-20
Synonyms (5R,5aR,10aR,10bS)-5-(phenylsulfanyl)octahydrooxepino[3,4-d]pyrrolo[1,2-b]isoxazol-1(3H)-one (5RS,5aRS,10aRS,10bSR)-5-Phenylthiooctahydrooxepino[3,4-d]pyrrolo[1,2-b]isoxazol-1(3H)-one
Wiley ID 804797