Secondary metabolite: (3R*,3aS*,4S*,8aR*)-3-(10-hydroxy-10-methylethyl)-5,8a-dimethyldecahydroazulen-4-ol Summary Molecular formula: C15H28O2
SMILES: C[C@H]1CCC[C@]2([C@@H]([C@H]1O)[C@@H](CC2)C(O)(C)C)C InChI: InChI=1S/C15H28O2/c1-10-6-5-8-15(4)9-7-11(14(2,3)17)12(15)13(10)16/h10-13,16-17H,5-9H2,1-4H3/t10-,11+,12+,13-,15+/m0/s1 InChIKey: SUNRMOIMPOGBOY-IHWVXMPCSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Sesquiterpenoids
Synonymous chemical names: (3R*,3aS*,4S*,8aR*)-3-(10-hydroxy-10-methylethyl)-5,8a-dimethyldecahydroazulen-4-ol
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 240.39 Log P RDKit 2.97 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 5 Stereochemical complexity RDKit 0.33 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 0 Number of sp3 hybridized carbon atoms RDKit 15 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 1 Shape complexity RDKit 1 Number of rotatable bonds SwissADME 1 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 2 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 2 Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
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