| SpectraBase Compound ID | EpmKj86MM5B |
|---|---|
| InChI | InChI=1S/C25H33NO4S2/c1-18(15-22-31-13-6-14-32-22)25(2,30-16-19-7-4-3-5-8-19)24(28)29-17-20-9-11-26-12-10-21(27)23(20)26/h3-5,7-9,15,18,21,23,27H,6,10-14,16-17H2,1-2H3/t18-,21-,23-,25+/m1/s1 |
| InChIKey | QKHORLUUQKOFTH-VTBBIAPYSA-N |
| Mol Weight | 475.7 g/mol |
| Molecular Formula | C25H33NO4S2 |
| Exact Mass | 475.185101 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | LNRMgoT4H6u |
|---|---|
| Name | 2-(Benzyloxy)-2,3-dimethyl-4-(1,3-dithianylidene)butanoic acid retronecine ester |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C25H33NO4S2 |
| InChI | InChI=1S/C25H33NO4S2/c1-18(15-22-31-13-6-14-32-22)25(2,30-16-19-7-4-3-5-8-19)24(28)29-17-20-9-11-26-12-10-21(27)23(20)26/h3-5,7-9,15,18,21,23,27H,6,10-14,16-17H2,1-2H3/t18-,21-,23-,25+/m1/s1 |
| InChIKey | QKHORLUUQKOFTH-VTBBIAPYSA-N |
| Molecular Weight | 475.662 g/mol |
| SMILES | O[C@@]1(CCN2[C@@]1(C(COC([C@]([C@@](C=C1SCCCS1)(C)[H])(OCc1ccccc1)C)=O)=CC2)[H])[H] |
| SPLASH | splash10-0a4i-2900000000-c99038660384d6866e65 |
| Source of Spectrum | J-61-1476-7 |
| Synonyms | [(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2S,3R)-2-(benzyloxy)-4-(1,3-dithian-2-ylidene)-2,3-dimethylbutanoate (2S,3R)-4-(1,3-dithian-2-ylidene)-2,3-dimethyl-2-phenylmethoxybutanoic acid [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl ester [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-4-(1,3-dithian-2-ylidene)-2,3-dimethyl-2-phenylmethoxybutanoate [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2-benzyloxy-4-(1,3-dithian-2-ylidene)-2,3-dimethyl-butanoate [(7R,8R)-7-oxidanyl-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-4-(1,3-dithian-2-ylidene)-2,3-dimethyl-2-phenylmethoxy-butanoate |
| Wiley ID | 1394106 |