Secondary metabolite: 3R*,4R*-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione Summary Molecular formula: C19H25NO4
SMILES: CC(C[C@@H]1C(=O)N(C(=O)[C@H]1c1ccc(cc1)OCC=C(C)C)O)C InChI: InChI=1S/C19H25NO4/c1-12(2)9-10-24-15-7-5-14(6-8-15)17-16(11-13(3)4)18(21)20(23)19(17)22/h5-9,13,16-17,23H,10-11H2,1-4H3/t16-,17-/m0/s1 InChIKey: ZZKUVVFNFOKVQE-IRXDYDNUSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organoheterocyclic compounds Class: Pyrrolidines
Sub class: Phenylpyrrolidines
Synonymous chemical names: 3r*,4r*-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 331.41 Log P RDKit 3.54 Topological polar surface area (Å2 ) RDKit 66.84 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 19 Number of heavy atoms RDKit 24 Number of heteroatoms RDKit 5 Number of nitrogen atoms RDKit 1 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 2 Stereochemical complexity RDKit 0.11 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 10 Number of sp3 hybridized carbon atoms RDKit 9 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.47 Shape complexity RDKit 0.47 Number of rotatable bonds SwissADME 6 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 1 Number of aromatic carbocycles RDKit 1 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 1 Total number of rings RDKit 2 Number of saturated carbocycles RDKit 0 Number of saturated heterocycles RDKit 1 Number of saturated rings RDKit 1 Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
TOP ![3R*,4R*-1-hydroxy-3-isobutyl-4-[4-(3-methyl-2-butenyloxy)phenyl]pyrrolidine-2,5-dione](/mefsat/images/2D_IMAGE/PNG/MSID000248.png)
