Secondary metabolite: Coibanol A Summary Molecular formula: C16H22O4
SMILES: O=C1[C@@H](O)C[C@@H](C2=C1C[C@@H]1[C@@H](CC[C@@]1(O2)C)C(=C)C)O InChI: InChI=1S/C16H22O4/c1-8(2)9-4-5-16(3)11(9)6-10-14(19)12(17)7-13(18)15(10)20-16/h9,11-13,17-18H,1,4-7H2,2-3H3/t9-,11+,12-,13-,16-/m0/s1 InChIKey: XXEZBUQSFPDVPL-KVNBTJPBSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organic oxygen compounds Class: Organooxygen compounds
Sub class: Carbonyl compounds
Synonymous chemical names: coibanol a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 278.35 Log P RDKit 1.72 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 16 Number of heavy atoms RDKit 20 Number of heteroatoms RDKit 4 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 5 Stereochemical complexity RDKit 0.31 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 5 Number of sp3 hybridized carbon atoms RDKit 11 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.69 Shape complexity RDKit 0.69 Number of rotatable bonds SwissADME 1 Number of aliphatic carbocycles RDKit 2 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 3 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 3 Number of saturated carbocycles RDKit 1 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 1 Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
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