Secondary metabolite: 4-Hydroxy-3,5-dimethoxy benzoic acid 2-hydroxy-1-hydroxymethyl ethyl ester Summary Molecular formula: C12H16O7
SMILES: OCC(OC(=O)c1cc(OC)c(c(c1)OC)O)CO InChI: InChI=1S/C12H16O7/c1-17-9-3-7(4-10(18-2)11(9)15)12(16)19-8(5-13)6-14/h3-4,8,13-15H,5-6H2,1-2H3 InChIKey: XNWSHCWMPQATIY-UHFFFAOYSA-N
Chemical classification Kingdom: Organic compounds
Super class: Benzenoids Class: Benzene and substituted derivatives
Sub class: Benzoic acids and derivatives
Synonymous chemical names: 4-hydroxy-3,5-dimethoxy benzoic acid 2-hydroxy-1-hydroxymethyl ethyl ester
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 272.25 Log P RDKit -0.08 Topological polar surface area (Å2 ) RDKit 105.45 Number of hydrogen bond acceptors RDKit 7 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 12 Number of heavy atoms RDKit 19 Number of heteroatoms RDKit 7 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 7 Number of sp3 hybridized carbon atoms RDKit 5 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.42 Shape complexity RDKit 0.42 Number of rotatable bonds SwissADME 7 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 0 Number of aromatic carbocycles RDKit 1 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 1 Total number of rings RDKit 1 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 1
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