Secondary metabolite: Mitissimol B Summary Molecular formula: C15H22O3
SMILES: C/C/1=C/CC[C@@]2(C)O[C@@H]2[C@H](C(/C=CC1=O)(C)C)O InChI: InChI=1S/C15H22O3/c1-10-6-5-8-15(4)13(18-15)12(17)14(2,3)9-7-11(10)16/h6-7,9,12-13,17H,5,8H2,1-4H3/b9-7-,10-6-/t12-,13-,15-/m1/s1 InChIKey: RDLBMGQYIXTJNY-BSGZXMTISA-N
Chemical classification Kingdom: Organic compounds
Super class: Organic oxygen compounds Class: Organooxygen compounds
Sub class: Alcohols and polyols
Synonymous chemical names: mitissimol b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 250.34 Log P RDKit 2.4 Topological polar surface area (Å2 ) RDKit 49.83 Number of hydrogen bond acceptors RDKit 3 Number of hydrogen bond donors RDKit 1 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 3 Stereochemical complexity RDKit 0.2 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 5 Number of sp3 hybridized carbon atoms RDKit 10 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.67 Shape complexity RDKit 0.67 Number of rotatable bonds SwissADME 0 Number of aliphatic carbocycles RDKit 1 Number of aliphatic heterocycles RDKit 1 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 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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