Secondary metabolite: (1R)-(3-formylphenyl)-1,2-ethanediol Summary Molecular formula: C9H10O3
SMILES: OC[C@@H](c1cccc(c1)C=O)O InChI: InChI=1S/C9H10O3/c10-5-7-2-1-3-8(4-7)9(12)6-11/h1-5,9,11-12H,6H2/t9-/m0/s1 InChIKey: CTMHFVBELISBOG-VIFPVBQESA-N
Chemical classification Kingdom: Organic compounds
Super class: Benzenoids Class: Benzene and substituted derivatives
Sub class: Benzoyl derivatives
Synonymous chemical names: (1r)-(3-formylphenyl)-1,2-ethanediol
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 166.18 Log P RDKit 0.52 Topological polar surface area (Å2 ) RDKit 57.53 Number of hydrogen bond acceptors RDKit 3 Number of hydrogen bond donors RDKit 2 Number of carbon atoms RDKit 9 Number of heavy atoms RDKit 12 Number of heteroatoms RDKit 3 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 1 Stereochemical complexity RDKit 0.11 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 7 Number of sp3 hybridized carbon atoms RDKit 2 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.22 Shape complexity RDKit 0.22 Number of rotatable bonds SwissADME 3 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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