Secondary metabolite: Armillol Summary Molecular formula: C15H24O3
SMILES: OCC1=C2[C@H](O)C[C@@]2([C@@H]2[C@H]([C@@H]1O)CC(C2)(C)C)C InChI: InChI=1S/C15H24O3/c1-14(2)4-8-10(5-14)15(3)6-11(17)12(15)9(7-16)13(8)18/h8,10-11,13,16-18H,4-7H2,1-3H3/t8-,10+,11-,13+,15-/m1/s1 InChIKey: PCLFPAUKPJZJSB-MELAJVIPSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Sesquiterpenoids
Synonymous chemical names: armillol
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 252.35 Log P RDKit 1.47 Topological polar surface area (Å2 ) RDKit 60.69 Number of hydrogen bond acceptors RDKit 3 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 15 Number of heavy atoms RDKit 18 Number of heteroatoms RDKit 3 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 5 Stereochemical complexity RDKit 0.33 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 1 Number of aliphatic carbocycles RDKit 3 Number of aliphatic heterocycles RDKit 0 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 2 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 2 Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
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