1Y9
Summary
| Name: | vibralactone, bound form |
| Synonyms: | (1R,5S)-5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-en-1-yl)cyclopent-2-ene-1-carbaldehyde |
| Formula: | C12 H18 O3 |
| Formal charge: | 0 |
| Formula weight: | 210.27 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,5S)-5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-en-1-yl)cyclopent-2-ene-1-carbaldehyde |
| OpenEye OEToolkits | 1.7.6 | (1R,5S)-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)-5-oxidanyl-cyclopent-2-ene-1-carbaldehyde |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=CC1(C=C(CC1O)CO)C\C=C(/C)C |
| InChI | InChI | 1.03 | InChI=1S/C12H18O3/c1-9(2)3-4-12(8-14)6-10(7-13)5-11(12)15/h3,6,8,11,13,15H,4-5,7H2,1-2H3/t11-,12-/m0/s1 |
| InChIKey | InChI | 1.03 | WFKBKCXWCUVGHP-RYUDHWBXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)=CC[C@@]1(C=O)C=C(CO)C[C@@H]1O |
| SMILES | CACTVS | 3.385 | CC(C)=CC[C]1(C=O)C=C(CO)C[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=CC[C@]1(C=C(C[C@@H]1O)CO)C=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=CCC1(C=C(CC1O)CO)C=O)C |
