Secondary metabolite: Ostalactone A Summary Molecular formula: C12H16O4
SMILES: OC/C(=C/C[C@]12C=C(C[C@@H]2OC1=O)CO)/C InChI: InChI=1S/C12H16O4/c1-8(6-13)2-3-12-5-9(7-14)4-10(12)16-11(12)15/h2,5,10,13-14H,3-4,6-7H2,1H3/b8-2+/t10-,12+/m0/s1 InChIKey: VGNVWIDTLMLHBU-MJRMITDOSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organoheterocyclic compounds Class: Lactones
Sub class: Beta propiolactones
Synonymous chemical names: ostalactone a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 224.26 Log P RDKit 0.55 Topological polar surface area (Å2 ) RDKit 66.76 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 12 Number of heavy atoms RDKit 16 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 0.17 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 5 Number of sp3 hybridized carbon atoms RDKit 7 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.58 Shape complexity RDKit 0.58 Number of rotatable bonds SwissADME 4 Number of aliphatic carbocycles RDKit 1 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 2 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 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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