RI5
Summary
| Name: | (1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-2a-hydroxy-8b-methyl-9-(prop-1-en-2-yl)hexahydro-3,6-methano-1,5,7-trioxacyclopenta[ij]c yclopropa[a]azulene-4,8(3H)-dione |
| Synonyms: | PICROTOXIN |
| Formula: | C15 H16 O6 |
| Formal charge: | 0 |
| Formula weight: | 292.284 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-2a-hydroxy-8b-methyl-9-(prop-1-en-2-yl)hexahydro-3,6-methano-1,5,7-trioxacyclopenta[ij]cyclopropa[a]azulene-4,8(3H)-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C3OC4C1OC(=O)C25OC5CC(O)(C12C)C3C4C(=C)/C |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]3(O)C[C@H]4O[C@]45C(=O)O[C@H]2[C@]35C |
| SMILES | CACTVS | 3.370 | CC(=C)[CH]1[CH]2OC(=O)[CH]1[C]3(O)C[CH]4O[C]45C(=O)O[CH]2[C]35C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@@]4([C@]([C@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C |
| InChI | InChI | 1.03 | InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1 |
| InChIKey | InChI | 1.03 | PIMZUZSSNYHVCU-YKWPQBAZSA-N |
