General Characteristics
| NatID | 1078 |
| Common Name | NatID_1078 |
| Molecular Formula | C10H18O2 |
| Chemical Class | Tetrahydrofurans |
| Molecular Weight | 170.131 g/mol |
| Other names |
Representations
| Smiles | C=C[C@]1(C)CC[C@@H](C(C)(C)O)O1 |
| Inchi | InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1 |
| Inchi Key | BRHDDEIRQPDPMG-WCBMZHEXSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.88 |
| TPSA | 29.46 |
| HBD | 1 |
| HBA | 2 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 12 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 2 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9226 | Lippia integrifolia | No | Unknown | del C. Coronel, A., Cerda-García-Rojas, C. M., Joseph-Nathan, P., & Catalán, C. A. N. (2006). Chemical composition, seasonal variation and a new sesquiterpene alcohol from the essential oil ofLippia integrifolia. Flavour and Fragrance Journal, 21(5), 839–847. https://doi.org/10.1002/ffj.1736 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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