JTH
Summary
| Name: | 2,7-dihydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one |
| Synonyms: | beta-thujaplicinol |
| Formula: | C10 H12 O3 |
| Formal charge: | 0 |
| Formula weight: | 180.2 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | 2,7-dihydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one |
| OpenEye OEToolkits | 1.6.1 | 2,7-dihydroxy-4-propan-2-yl-cyclohepta-2,4,6-trien-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=C1C(O)=CC=C(C=C1O)C(C)C |
| SMILES_CANONICAL | CACTVS | 3.352 | CC(C)C1=CC=C(O)C(=O)C(=C1)O |
| SMILES | CACTVS | 3.352 | CC(C)C1=CC=C(O)C(=O)C(=C1)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)C1=CC=C(C(=O)C(=C1)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)C1=CC=C(C(=O)C(=C1)O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H12O3/c1-6(2)7-3-4-8(11)10(13)9(12)5-7/h3-6H,1-2H3,(H2,11,12,13) |
| InChIKey | InChI | 1.03 | HVGNSPLLPQWYGC-UHFFFAOYSA-N |
