Secondary metabolite: Cis-3-(4-hydroxyphenyl)-4-isobutyldihydrofuran-2,5-dione Summary Molecular formula: C14H16O4
SMILES: CC(C[C@@H]1C(=O)OC(=O)[C@@H]1c1ccc(cc1)O)C InChI: InChI=1S/C14H16O4/c1-8(2)7-11-12(14(17)18-13(11)16)9-3-5-10(15)6-4-9/h3-6,8,11-12,15H,7H2,1-2H3/t11-,12+/m0/s1 InChIKey: KZLFRVFXQHOHPP-NWDGAFQWSA-N
Chemical classification Kingdom: Organic compounds
Super class: Benzenoids Class: Phenols
Sub class: 1-hydroxy-2-unsubstituted benzenoids
Synonymous chemical names: cis-3-(4-hydroxyphenyl)-4-isobutyldihydrofuran-2,5-dione
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 248.28 Log P RDKit 2.22 Topological polar surface area (Å2 ) RDKit 63.6 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 14 Number of heavy atoms RDKit 18 Number of heteroatoms RDKit 4 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 2 Stereochemical complexity RDKit 0.14 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 8 Number of sp3 hybridized carbon atoms RDKit 6 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.43 Shape complexity RDKit 0.43 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 1 Number of saturated rings RDKit 1 Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
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