1PL
Summary
| Name: | (1S,3aS,5aR,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid |
| Formula: | C15 H22 O2 |
| Formal charge: | 0 |
| Formula weight: | 234.334 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1S,3aS,5aR,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C1=CC3C2(C1CCC2C)CC(C)(C)C3 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H]1CC[C@@H]2C(=C[C@H]3CC(C)(C)C[C@@]123)C(O)=O |
| SMILES | CACTVS | 3.341 | C[CH]1CC[CH]2C(=C[CH]3CC(C)(C)C[C]123)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]1CC[C@H]2[C@@]13CC(C[C@@H]3C=C2C(=O)O)(C)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1CCC2C13CC(CC3C=C2C(=O)O)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/t9-,10-,12+,15-/m0/s1 |
| InChIKey | InChI | 1.03 | DCFDRCCHOOORSB-JOXOIDLHSA-N |
