CA2
Summary
| Name: | (1S,3R,4R,5S)-1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)CYCLOHEXANECARBOXYLIC ACID |
| Synonyms: | 1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)-CYCLOHEXANE-1-CARBOXYLIC ACID |
| Formula: | C16 H22 O6 |
| Formal charge: | 0 |
| Formula weight: | 310.342 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid |
| OpenEye OEToolkits | 1.5.0 | (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C2(O)CC(O)C(O)C(CCCOc1ccccc1)C2 |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@@H]1C[C@@](O)(C[C@H](CCCOc2ccccc2)[C@H]1O)C(O)=O |
| SMILES | CACTVS | 3.341 | O[CH]1C[C](O)(C[CH](CCCOc2ccccc2)[CH]1O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)OCCC[C@H]2C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)OCCCC2CC(CC(C2O)O)(C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H22O6/c17-13-10-16(21,15(19)20)9-11(14(13)18)5-4-8-22-12-6-2-1-3-7-12/h1-3,6-7,11,13-14,17-18,21H,4-5,8-10H2,(H,19,20)/t11-,13+,14+,16-/m0/s1 |
| InChIKey | InChI | 1.03 | SCUFESRLGCQXRX-DCDXPUDHSA-N |
