General Characteristics
2D structure
NatID 101
Common Name 6-Acetyl-5-hydroxy-2isopropenyl-2,3-dihydrobenzo-furane
Molecular Formula C13H14O3
Chemical Class Benzene and substituted derivatives > Acetophenones
Molecular Weight 218.094 g/mol
Other names

 

Representations
Smiles C=C(C)[C@H]1Cc2cc(O)c(C(C)=O)cc2O1
Inchi InChI=1S/C13H14O3/c1-7(2)12-5-9-4-11(15)10(8(3)14)6-13(9)16-12/h4,6,12,15H,1,5H2,2-3H3/t12-/m1/s1
Inchi Key JYAXBEAUMFLFQK-GFCCVEGCSA-N
3D Structure

 

Calculated Properties
clogP 2.47
TPSA 46.53
HBD 1
HBA 3
Rotatable Bonds 2
Aromatic Rings 1
Heavy Atoms 16
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
10017 Trichocline reptans No High Vaccarini, C., Alarcón, R., & Sosa, V. (2000). Phytotoxic Activity of a Benzofuran Isolated from Trichocline reptans. Molecules, 5(12), 435–436. https://doi.org/10.3390/50300435

 

Bioassay ID NPASS ID Target Activity type Activity