O8K
Summary
| Name: | (4Z,6R,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclotetradeca-4,9-dien-1-one |
| Formula: | C17 H28 O3 |
| Formal charge: | 0 |
| Formula weight: | 280.402 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4Z,6R,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclotetradeca-4,9-dien-1-one |
| OpenEye OEToolkits | 1.7.0 | (4Z,6R,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethyl-cyclotetradeca-4,9-dien-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1CCCCC=CC(OC)C(O)C(C=C(CC1)C)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CO[C@H]1\C=C\CCCCC(=O)CCC(=C\[C@@H](C)[C@@H]1O)/C |
| SMILES | CACTVS | 3.370 | CO[CH]1C=CCCCCC(=O)CCC(=C[CH](C)[CH]1O)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@@H]1/C=C(\CCC(=O)CCCC/C=C/[C@@H]([C@H]1O)OC)/C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1C=C(CCC(=O)CCCCC=CC(C1O)OC)C |
| InChI | InChI | 1.03 | InChI=1S/C17H28O3/c1-13-10-11-15(18)8-6-4-5-7-9-16(20-3)17(19)14(2)12-13/h7,9,12,14,16-17,19H,4-6,8,10-11H2,1-3H3/b9-7+,13-12-/t14-,16+,17+/m1/s1 |
| InChIKey | InChI | 1.03 | GNVGUUJMZICZND-YFFRELIDSA-N |
