3DQ
Summary
| Name: | (1R,2S,4S,5R)-2-(4-methoxyphenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid |
| Formula: | C15 H18 O7 |
| Formal charge: | 0 |
| Formula weight: | 310.299 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S,4S,5R)-1,4,5-trihydroxy-2-(4-methoxybenzyl)-3-oxocyclohexanecarboxylic acid |
| OpenEye OEToolkits | 1.9.2 | (1R,2S,4S,5R)-2-[(4-methoxyphenyl)methyl]-1,4,5-tris(oxidanyl)-3-oxidanylidene-cyclohexane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1C(C(O)(C(=O)O)CC(O)C1O)Cc2ccc(OC)cc2 |
| InChI | InChI | 1.03 | InChI=1S/C15H18O7/c1-22-9-4-2-8(3-5-9)6-10-12(17)13(18)11(16)7-15(10,21)14(19)20/h2-5,10-11,13,16,18,21H,6-7H2,1H3,(H,19,20)/t10-,11-,13+,15-/m1/s1 |
| InChIKey | InChI | 1.03 | KDOXKRDIRCHNDT-UQFNBPPOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(C[C@@H]2C(=O)[C@@H](O)[C@H](O)C[C@]2(O)C(O)=O)cc1 |
| SMILES | CACTVS | 3.385 | COc1ccc(C[CH]2C(=O)[CH](O)[CH](O)C[C]2(O)C(O)=O)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | COc1ccc(cc1)C[C@@H]2C(=O)[C@H]([C@@H](C[C@@]2(C(=O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | COc1ccc(cc1)CC2C(=O)C(C(CC2(C(=O)O)O)O)O |
