Secondary metabolite: 5-Hydroxy-5-(methoxymethyl)-4-methylfuran-2(5h)-one Summary Molecular formula: C7H10O4
SMILES: CC1=CC(=O)OC1(O)COC InChI: InChI=1S/C7H10O4/c1-5-3-6(8)11-7(5,9)4-10-2/h3,9H,4H2,1-2H3 InChIKey: URFTVIJCFDWODA-UHFFFAOYSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organoheterocyclic compounds Class: Dihydrofurans
Sub class: Furanones
Synonymous chemical names: 5-hydroxy-5-(methoxymethyl)-4-methylfuran-2(5h)-one
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 158.15 Log P RDKit -0.18 Topological polar surface area (Å2 ) RDKit 55.76 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 7 Number of heavy atoms RDKit 11 Number of heteroatoms RDKit 4 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 1 Stereochemical complexity RDKit 0.14 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 3 Number of sp3 hybridized carbon atoms RDKit 4 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.57 Shape complexity RDKit 0.57 Number of rotatable bonds SwissADME 2 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 1 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 1 Number of saturated carbocycles RDKit 0 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 0 Number of Smallest Set of Smallest Rings (SSSR) RDKit 1
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