ION
Summary
| Name: | ARISTOLOCHENE |
| Synonyms: | 6-ISOPROPENYL-4,4A-DIMETHYL-1,2,3,4,4A,5,6,7-OCTAHYDRO-NAPHTHALENE |
| Formula: | C15 H24 |
| Formal charge: | 0 |
| Formula weight: | 204.351 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (4S,4aR,6S)-4,4a-dimethyl-6-(1-methylethenyl)-1,2,3,4,4a,5,6,7-octahydronaphthalene |
| OpenEye OEToolkits | 1.5.0 | (4S,4aR,6S)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | C2=C1CCCC(C)C1(CC(\C(=C)C)C2)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(C)=C |
| SMILES | CACTVS | 3.341 | C[CH]1CCCC2=CC[CH](C[C]12C)C(C)=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(=C)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1CCCC2=CCC(CC12C)C(=C)C |
| InChI | InChI | 1.03 | InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m0/s1 |
| InChIKey | InChI | 1.03 | YONHOSLUBQJXPR-KCQAQPDRSA-N |
