W9Q
Summary
| Name: | (3aR,4R,5R,6S,7R,7aR)-3-(4-chlorophenyl)-6-methyl-3a,4,5,6,7,7a-hexahydro-4,7-methano-1,2-benzoxazole-5-carboxylic acid |
| Formula: | C16 H16 Cl N O3 |
| Formal charge: | 0 |
| Formula weight: | 305.756 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3aR,4R,5R,6S,7R,7aR)-3-(4-chlorophenyl)-6-methyl-3a,4,5,6,7,7a-hexahydro-4,7-methano-1,2-benzoxazole-5-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (1~{R},2~{R},6~{R},7~{R},8~{R},9~{S})-5-(4-chlorophenyl)-9-methyl-3-oxa-4-azatricyclo[5.2.1.0^{2,6}]dec-4-ene-8-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1C2CC(C1C)C1ON=C(C21)c1ccc(Cl)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C16H16ClNO3/c1-7-10-6-11(12(7)16(19)20)13-14(18-21-15(10)13)8-2-4-9(17)5-3-8/h2-5,7,10-13,15H,6H2,1H3,(H,19,20)/t7-,10+,11-,12+,13+,15+/m0/s1 |
| InChIKey | InChI | 1.06 | DIXBEPXHIWBAHY-APLPMICTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1[C@H]2C[C@@H]([C@@H]1C(O)=O)[C@H]3[C@@H]2ON=C3c4ccc(Cl)cc4 |
| SMILES | CACTVS | 3.385 | C[CH]1[CH]2C[CH]([CH]1C(O)=O)[CH]3[CH]2ON=C3c4ccc(Cl)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@H]3[C@@H]2ON=C3c4ccc(cc4)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C2CC(C1C(=O)O)C3C2ON=C3c4ccc(cc4)Cl |
