3-[rel-(1R,2R,3R)-2,3-dimethyl-2-{[(2-oxo-2H-1-benzopyran-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl]propanoic acid
Chemical Structure Depiction of
3-[rel-(1R,2R,3R)-2,3-dimethyl-2-{[(2-oxo-2H-1-benzopyran-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl]propanoic acid
3-[rel-(1R,2R,3R)-2,3-dimethyl-2-{[(2-oxo-2H-1-benzopyran-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl]propanoic acid
Compound characteristics
| Compound ID: | N042-0012 |
| Compound Name: | 3-[rel-(1R,2R,3R)-2,3-dimethyl-2-{[(2-oxo-2H-1-benzopyran-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl]propanoic acid |
| Molecular Weight: | 398.5 |
| Molecular Formula: | C24 H30 O5 |
| Smiles: | [H][C@]1(CCC(O)=O)C(CC[C@H](C)[C@]1(C)COc1ccc2C=CC(=O)Oc2c1)=C(C)C |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 3.9409 |
| logD: | 1.2392 |
| logSw: | -4.063 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 56.449 |
| InChI Key: | CVWWNYPTZYQCSE-YFBXQHAESA-N |