Summary
| Name: | 8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID |
| Formula: | C10 H12 O6 |
| Formal charge: | 0 |
| Formula weight: | 228.199 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1R,3S,5S,8R)-8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid |
| OpenEye OEToolkits | 1.5.0 | (1S,3S,5R,6R)-6-hydroxy-4-oxabicyclo[3.3.1]non-7-ene-1,3-dicarboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C1OC2C(O)C=CC(C(=O)O)(C1)C2 |
| InChI | InChI | 1.02b | InChI=1/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/t5-,6-,7+,10+/m1/s1/f/h12,14H |
| InChIKey | InChI | 1.02b | KRZHNRULRHECRF-PUPABIEADP |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@@H]1C=C[C@@]2(C[C@H]1O[C@@H](C2)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | O[CH]1C=C[C]2(C[CH]1O[CH](C2)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1[C@@H]2[C@@H](C=C[C@]1(C[C@H](O2)C(=O)O)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1C2C(C=CC1(CC(O2)C(=O)O)C(=O)O)O |
