1W3
Summary
| Name: | 7-hydroxy-3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-4-methyl-2H-chromen-2-one |
| Synonyms: | (E)-7-hydroxy-3-(4-hydroxy-3,5-dimethylstyryl)-4-methyl-2H-chromen-2-one |
| Formula: | C20 H18 O4 |
| Formal charge: | 0 |
| Formula weight: | 322.355 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 7-hydroxy-3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-4-methyl-2H-chromen-2-one |
| OpenEye OEToolkits | 1.7.6 | 3-[(E)-2-(3,5-dimethyl-4-oxidanyl-phenyl)ethenyl]-4-methyl-7-oxidanyl-chromen-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2Oc1cc(O)ccc1C(=C2\C=C\c3cc(c(O)c(c3)C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C20H18O4/c1-11-8-14(9-12(2)19(11)22)4-6-17-13(3)16-7-5-15(21)10-18(16)24-20(17)23/h4-10,21-22H,1-3H3/b6-4+ |
| InChIKey | InChI | 1.03 | YBZSRAYJXVITOB-GQCTYLIASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(\C=C\C2=C(C)c3ccc(O)cc3OC2=O)cc(C)c1O |
| SMILES | CACTVS | 3.385 | Cc1cc(C=CC2=C(C)c3ccc(O)cc3OC2=O)cc(C)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cc(cc(c1O)C)/C=C/C2=C(c3ccc(cc3OC2=O)O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cc(cc(c1O)C)C=CC2=C(c3ccc(cc3OC2=O)O)C |
