Acroptilin
[(3aR,4S,6aR,8S,9S,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] (2S)-3-chloro-2-hydroxy-2-methylpropanoate
Also Known As: Acroptilin|Chlorohyssopifolin C|[(3aR,4S,6aR,8S,9S,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] (2S)-3-chloro-2-hydroxy-2-methylpropanoate|(3aR,4S,6aR,8S,9S,9aS,9bS)-8-hydroxy-3,6-bis(methylidene)-2-oxodecahydro-2H-spiro[azuleno[4,5-b]furan-9,2'-oxiran]-4-yl (2S)-3-chloro-2-hydroxy-2-methylpropanoate|((3aR,4S,6aR,8S,9S,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro(3a,4,5,6a,7,8,9a,9b-octahydroazuleno(4,5-b)furan-9,2'-oxirane)-4-yl) (2S)-3-chloro-2-hydroxy-2-methylpropanoate|(3AR,4S,6ar,8S,9S,9as,9BR)-8-hydroxy-3,6-dimethylidene-2-oxo-decahydro-2H-spiro(azuleno(4,5-b)furan-9,2'-oxirane)-4-yl (2S)-3-chloro-2-hydroxy-2-methylpropanoic acid|(3AR,4S,6ar,8S,9S,9as,9BR)-8-hydroxy-3,6-dimethylidene-2-oxo-decahydro-2H-spiro[azuleno[4,5-b]furan-9,2'-oxirane]-4-yl (2S)-3-chloro-2-hydroxy-2-methylpropanoic acid|(3aR,4S,6aR,8S,9S,9aS,9bS)-8-hydroxy-3,6-bis(methylidene)-2-oxodecahydro-2H-spiro(azuleno(4,5-b)furan-9,2'-oxiran)-4-yl (2S)-3-chloro-2-hydroxy-2-methylpropanoate
| Molecular Formula | C19H23ClO7 |
|---|---|
| Molecular Weight | 398.11322 g/mol |
| LogP | 0.6 |
| Topological Polar Surface Area | 106.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 398.11322 |
| Monoisotopic Mass | 398.11322 |
| Heavy Atoms | 27 |
| Complexity | 736.0 |
Chemical Identifiers
| CAS Number | 41787-75-1 |
|---|---|
| SMILES | C[C@@](CCl)(C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H]([C@]3([C@@H]2[C@@H]4[C@@H]1C(=C)C(=O)O4)CO3)O)O |
| InChIKey | RFRUYYQMUJRBAN-LKUPFZQBSA-N |
Product Overview
Acroptilin (CAS 41787-75-1), with molecular formula C19H23ClO7 and molecular weight 398.11322 g/mol. IUPAC: [(3aR,4S,6aR,8S,9S,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] (2S)-3-chloro-2-hydroxy-2-methylpropanoate.