Secondary metabolite: Morelsin D Summary Molecular formula: C15H26O2
SMILES: OC[C@@H]1CC[C@H]([C@@H]2C(=C1CO)CC(C2)(C)C)C InChI: InChI=1S/C15H26O2/c1-10-4-5-11(8-16)14(9-17)13-7-15(2,3)6-12(10)13/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12-/m1/s1 InChIKey: DUUZWEOWPLXBAR-GRYCIOLGSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organic oxygen compounds Class: Organooxygen compounds
Sub class: Alcohols and polyols
Synonymous chemical names: morelsin d
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 238.37 Log P RDKit 2.75 Topological polar surface area (Å2 ) RDKit 40.46 Number of hydrogen bond acceptors RDKit 2 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 15 Number of heavy atoms RDKit 17 Number of heteroatoms RDKit 2 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 3 Stereochemical complexity RDKit 0.2 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 2 Number of sp3 hybridized carbon atoms RDKit 13 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.87 Shape complexity RDKit 0.87 Number of rotatable bonds SwissADME 2 Number of aliphatic carbocycles RDKit 2 Number of aliphatic heterocycles RDKit 0 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 1 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 1 Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
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