Secondary metabolite: (+)-Cochlactone A Summary Molecular formula: C21H26O5
SMILES: Oc1ccc(c(c1)C(=O)C[C@]12CC[C@@H]3[C@](C1)(OC2=O)CCCC3(C)C)O InChI: InChI=1S/C21H26O5/c1-19(2)7-3-8-21-12-20(18(25)26-21,9-6-17(19)21)11-16(24)14-10-13(22)4-5-15(14)23/h4-5,10,17,22-23H,3,6-9,11-12H2,1-2H3/t17-,20+,21-/m0/s1 InChIKey: FXMUSHRKJDUFQJ-WMQCIHAUSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organic oxygen compounds Class: Organooxygen compounds
Sub class: Carbonyl compounds
Synonymous chemical names: (+)-cochlactone a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 358.43 Log P RDKit 3.96 Topological polar surface area (Å2 ) RDKit 83.83 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 21 Number of heavy atoms RDKit 26 Number of heteroatoms RDKit 5 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 3 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 13 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.62 Shape complexity RDKit 0.62 Number of rotatable bonds SwissADME 3 Number of aliphatic carbocycles RDKit 2 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 3 Number of aromatic carbocycles RDKit 1 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 1 Total number of rings RDKit 4 Number of saturated carbocycles RDKit 2 Number of saturated heterocycles RDKit 1 Number of saturated rings RDKit 3 Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
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