Secondary metabolite: (-)-Chizhine A Summary Molecular formula: C16H18O5
SMILES: CC(=C[C@@H]1OC(=O)[C@H](C1)CC(=O)c1cc(O)ccc1O)C InChI: InChI=1S/C16H18O5/c1-9(2)5-12-6-10(16(20)21-12)7-15(19)13-8-11(17)3-4-14(13)18/h3-5,8,10,12,17-18H,6-7H2,1-2H3/t10-,12+/m1/s1 InChIKey: QRWTVFKEWNICIM-PWSUYJOCSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organic oxygen compounds Class: Organooxygen compounds
Sub class: Carbonyl compounds
Synonymous chemical names: (-)-chizhine a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 290.31 Log P RDKit 2.57 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 16 Number of heavy atoms RDKit 21 Number of heteroatoms RDKit 5 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 2 Stereochemical complexity RDKit 0.12 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 10 Number of sp3 hybridized carbon atoms RDKit 6 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.38 Shape complexity RDKit 0.38 Number of rotatable bonds SwissADME 4 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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