Spicatin
[(E)-2-[(3aR,4R,6R,6aS,7R,9aR,9bR)-7-acetyloxy-9-methyl-3-methylidene-2-oxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-4-yl]oxycarbonylbut-2-enyl] (E)-2-(hydroxymethyl)but-2-enoate
Also Known As: Spicatin|Spicatin[Guaianolide]|[(E)-2-[(3aR,4R,6R,6aS,7R,9aR,9bR)-7-acetyloxy-9-methyl-3-methylidene-2-oxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-4-yl]oxycarbonylbut-2-enyl] (E)-2-(hydroxymethyl)but-2-enoate|(2E)-2-({[(2'R,3aR,4R,6aS,7R,9aR,9bR)-7-(Acetyloxy)-9-methyl-3-methylidene-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydro-2H-spiro[azuleno[4,5-b]furan-6,2'-oxiran]-4-yl]oxy}carbonyl)but-2-en-1-yl (2E)-2-(hydroxymethyl)but-2-enoate|(2E)-2-Hydroxymethyl-2-butenoic acid [(E)-2-[[[(3aR,6R)-7alpha-acetoxy-3,3a,4,5,6abeta,7,9abeta,9balpha-octahydro-9-methyl-3-methylene-2-oxospiro[azuleno[4,5-b]furan-6(2H),2 -oxiran]-4alpha-yl]oxy]carbonyl]-2-butenyl] ester|(2E)-3-[(3aR,4R,6R,6aS,7R,9aR,9bR)-7-(acetyloxy)-9-methyl-3-methylidene-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydro-2H-spiro[azuleno[4,5-b]furan-6,2'-oxiran]-4-yloxy]-2-ethylidene-3-oxopropyl (2E)-2-(hydroxymethyl)but-2-enoate
| Molecular Formula | C27H32O10 |
|---|---|
| Molecular Weight | 516.1995 g/mol |
| LogP | 1.7208 |
| Topological Polar Surface Area | 137.96 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 7 |
| Exact Mass | 516.1995 |
| Monoisotopic Mass | 516.1995 |
| Heavy Atoms | 37 |
| Complexity | 1108.2207 |
Chemical Identifiers
| CAS Number | 53142-46-4 |
|---|---|
| SMILES | C/C=C(\CO)/C(=O)OC/C(=C\C)/C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]3[C@@H](C=C([C@@H]3[C@@H]4[C@@H]1C(=C)C(=O)O4)C)OC(=O)C |
Product Overview
Spicatin (CAS 53142-46-4), with molecular formula C27H32O10 and molecular weight 516.1995 g/mol. IUPAC: [(E)-2-[(3aR,4R,6R,6aS,7R,9aR,9bR)-7-acetyloxy-9-methyl-3-methylidene-2-oxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-4-yl]oxycarbonylbut-2-enyl] (E)-2-(hydroxymethyl)but-2-enoate.