DEHYDROTREMETONE
CNP0150206.0 · C13H12O2 · View on COCONUT ↗
Identifiers
| Name | DEHYDROTREMETONE |
|---|
| IUPAC Name | 1-(2-isopropenylbenzofuran-5-yl)ethanone |
|---|
| COCONUT ID | CNP0150206.0 |
|---|
| CAS | 3015-20-1 |
|---|
| InChIKey | DMYZBECNVZSNRN-UHFFFAOYSA-N |
|---|
| InChI | InChI=1S/C13H12O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-7H,1H2,2-3H3 |
|---|
| SMILES | C=C(C)C1=CC2=CC(C(C)=O)=CC=C2O1 |
|---|
Properties
| Molecular Formula | C13H12O2 |
|---|
| Molecular Weight | 200.24 |
|---|
| Exact Mass | 200.08373 |
|---|
| Log P (ALogP) | 3.67 |
|---|
| TPSA | 30.21 |
|---|
| H-Bond Donors / Acceptors | 0 / 2 |
|---|
| Rotatable Bonds | 2 |
|---|
| Lipinski's Rule of 5 Violations | 0 |
|---|
| QED Drug-likeness | 0.69 |
|---|
| NP-likeness | 0.25 |
|---|
Classification
| NP Pathway | Shikimates and Phenylpropanoids |
|---|
| NP Superclass | |
|---|
| NP Class | |
|---|
| Chemical Superclass | Organoheterocyclic compounds |
|---|
| Chemical Class | Benzofurans |
|---|
| Chemical Subclass | Benzofurans |
|---|
Reported in GR-MAPs Plants
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.
