Secondary metabolite: Erinaceolactone F Summary Molecular formula: C11H12O5
SMILES: OCCc1c(OC)cc2c(c1O)COC2=O InChI: InChI=1S/C11H12O5/c1-15-9-4-7-8(5-16-11(7)14)10(13)6(9)2-3-12/h4,12-13H,2-3,5H2,1H3 InChIKey: ZLAMAOMFIPAMPZ-UHFFFAOYSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organoheterocyclic compounds Class: Isocoumarans
Sub class: Isobenzofuranones
Synonymous chemical names: erinaceolactone f
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 224.21 Log P RDKit 0.61 Topological polar surface area (Å2 ) RDKit 75.99 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 11 Number of heavy atoms RDKit 16 Number of heteroatoms RDKit 5 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 0 Stereochemical complexity RDKit 0 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 7 Number of sp3 hybridized carbon atoms RDKit 4 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.36 Shape complexity RDKit 0.36 Number of rotatable bonds SwissADME 3 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 0 Number of saturated rings RDKit 0 Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
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