A1I31
Summary
| Name: | 2-[(2~{S})-3-oxidanyl-4-[(4~{S})-4-oxidanylhexanoyl]-5-oxidanylidene-2~{H}-furan-2-yl]ethanoic acid |
| Formula: | C12 H16 O7 |
| Formal charge: | 0 |
| Formula weight: | 272.251 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[(2~{S})-3-oxidanyl-4-[(4~{S})-4-oxidanylhexanoyl]-5-oxidanylidene-2~{H}-furan-2-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C12H16O7/c1-2-6(13)3-4-7(14)10-11(17)8(5-9(15)16)19-12(10)18/h6,8,13,17H,2-5H2,1H3,(H,15,16)/t6-,8?/m1/s1 |
| InChIKey | InChI | 1.06 | QYBGYGPJRPVKOX-XPJFZRNWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H](O)CCC(=O)C1=C(O)[C@@H](CC(O)=O)OC1=O |
| SMILES | CACTVS | 3.385 | CC[CH](O)CCC(=O)C1=C(O)[CH](CC(O)=O)OC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@@H](CCC(=O)C1=C([C@@H](OC1=O)CC(=O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(CCC(=O)C1=C(C(OC1=O)CC(=O)O)O)O |
