1XH
Summary
| Name: | 2-{[(1S,2R,4aS,8aR)-1,2,4a-trimethyl-5-methylidenedecahydronaphthalen-1-yl]methyl}cyclohexa-2,5-diene-1,4-dione |
| Synonyms: | Arenarone |
| Formula: | C21 H28 O2 |
| Formal charge: | 0 |
| Formula weight: | 312.446 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{[(1S,2R,4aS,8aR)-1,2,4a-trimethyl-5-methylidenedecahydronaphthalen-1-yl]methyl}cyclohexa-2,5-diene-1,4-dione |
| OpenEye OEToolkits | 1.7.6 | 2-[[(1S,2R,4aS,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1C=C(C(=O)C=C1)CC3(C(CCC2(C(=C)/CCCC23)C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C21H28O2/c1-14-6-5-7-19-20(14,3)11-10-15(2)21(19,4)13-16-12-17(22)8-9-18(16)23/h8-9,12,15,19H,1,5-7,10-11,13H2,2-4H3/t15-,19+,20-,21+/m1/s1 |
| InChIKey | InChI | 1.03 | NXIFNLNXFPAWTO-QAJUQPOASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CC[C@@]2(C)[C@H](CCCC2=C)[C@@]1(C)CC3=CC(=O)C=CC3=O |
| SMILES | CACTVS | 3.385 | C[CH]1CC[C]2(C)[CH](CCCC2=C)[C]1(C)CC3=CC(=O)C=CC3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H]1CC[C@]2([C@@H]([C@@]1(C)CC3=CC(=O)C=CC3=O)CCCC2=C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1CCC2(C(C1(C)CC3=CC(=O)C=CC3=O)CCCC2=C)C |
