General Characteristics
2D structure
NatID 1755
Common Name NatID_1755
Molecular Formula C13H17BrO4
Chemical Class Benzene and substituted derivatives > Benzyloxycarbonyls
Molecular Weight 316.031 g/mol
Other names 156663-48-8

 

Representations
Smiles COc1ccc([C@@H](OC(C)=O)[C@@H](C)Br)cc1OC
Inchi InChI=1S/C13H17BrO4/c1-8(14)13(18-9(2)15)10-5-6-11(16-3)12(7-10)17-4/h5-8,13H,1-4H3/t8-,13+/m1/s1
Inchi Key SSWAQOLPLMVXLZ-OQPBUACISA-N
3D Structure

 

Calculated Properties
clogP 3.09
TPSA 44.76
HBD 0
HBA 4
Rotatable Bonds 5
Aromatic Rings 1
Heavy Atoms 18
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
10479 Virola surinamensis No Low Zacchino, S. A. (1994). Enantioselective Route to Threo 8.0.4’-Type Neolignans: Synthesis of (-)-Virolin. Journal of Natural Products, 57(4), 446–451. https://doi.org/10.1021/np50106a002

 

Bioassay ID NPASS ID Target Activity type Activity