W4N
Summary
Name: | (1R,4R,5R)-1,4,5-trihydroxy-3-[(1S)-1-hydroxy-2-phenyl]ethylcyclohex-2-ene-1-carboxylic acid |
Formula: | C15 H18 O6 |
Formal charge: | 0 |
Formula weight: | 294.3 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (1R,4R,5R)-1,4,5-trihydroxy-3-[(1S)-1-hydroxy-2-phenylethyl]cyclohex-2-ene-1-carboxylic acid |
OpenEye OEToolkits | 1.9.2 | (1R,4R,5R)-1,4,5-tris(oxidanyl)-3-[(1S)-1-oxidanyl-2-phenyl-ethyl]cyclohex-2-ene-1-carboxylic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)C2(O)C=C(C(O)Cc1ccccc1)C(O)C(O)C2 |
InChI | InChI | 1.03 | InChI=1S/C15H18O6/c16-11(6-9-4-2-1-3-5-9)10-7-15(21,14(19)20)8-12(17)13(10)18/h1-5,7,11-13,16-18,21H,6,8H2,(H,19,20)/t11-,12+,13+,15-/m0/s1 |
InChIKey | InChI | 1.03 | TUXIFONUTATTJM-JLNYLFASSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1C[C@@](O)(C=C([C@@H](O)Cc2ccccc2)[C@H]1O)C(O)=O |
SMILES | CACTVS | 3.385 | O[CH]1C[C](O)(C=C([CH](O)Cc2ccccc2)[CH]1O)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)C[C@@H](C2=C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)O)O |
SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)CC(C2=CC(CC(C2O)O)(C(=O)O)O)O |