Secondary metabolite: 1-Formyl-4-methyl-7-isopropyl azulene (11,12-dihydro-lactaroviolin) Summary Molecular formula: C15H16O
SMILES: O=Cc1ccc2c1cc(ccc2C)C(C)C InChI: InChI=1S/C15H16O/c1-10(2)12-5-4-11(3)14-7-6-13(9-16)15(14)8-12/h4-10H,1-3H3 InChIKey: VAMFCHMEVQNLHP-UHFFFAOYSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Sesquiterpenoids
Synonymous chemical names: 1-formyl-4-methyl-7-isopropyl azulene (11,12-dihydro-lactaroviolin)
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 212.29 Log P RDKit 4.04 Topological polar surface area (Å2 ) RDKit 17.07 Number of hydrogen bond acceptors RDKit 1 Number of hydrogen bond donors RDKit 0 Number of carbon atoms RDKit 15 Number of heavy atoms RDKit 16 Number of heteroatoms RDKit 1 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 0 Stereochemical complexity RDKit 0 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 11 Number of sp3 hybridized carbon atoms RDKit 4 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.27 Shape complexity RDKit 0.27 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 0 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 0 Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
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