WED
Summary
Name: | {(1R,2S)-2-[(2-chlorophenyl)methyl]-1-hydroxycyclohexyl}acetic acid |
Formula: | C15 H19 Cl O3 |
Formal charge: | 0 |
Formula weight: | 282.763 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | {(1R,2S)-2-[(2-chlorophenyl)methyl]-1-hydroxycyclohexyl}acetic acid |
OpenEye OEToolkits | 2.0.7 | 2-[(1~{R},2~{S})-2-[(2-chlorophenyl)methyl]-1-oxidanyl-cyclohexyl]ethanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | OC1(CC(=O)O)CCCCC1Cc1ccccc1Cl |
InChI | InChI | 1.06 | InChI=1S/C15H19ClO3/c16-13-7-2-1-5-11(13)9-12-6-3-4-8-15(12,19)10-14(17)18/h1-2,5,7,12,19H,3-4,6,8-10H2,(H,17,18)/t12-,15+/m0/s1 |
InChIKey | InChI | 1.06 | BQANNUXVOQWLSX-SWLSCSKDSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C[C@]1(O)CCCC[C@H]1Cc2ccccc2Cl |
SMILES | CACTVS | 3.385 | OC(=O)C[C]1(O)CCCC[CH]1Cc2ccccc2Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)C[C@@H]2CCCC[C@]2(CC(=O)O)O)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)CC2CCCCC2(CC(=O)O)O)Cl |