2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one

• ChemBase ID: 305386
• Molecular Formular: C10H12O5
• Molecular Mass: 212.19928
• Monoisotopic Mass: 212.06847348
• SMILES: c1(c(ccc(c1)C(=O)C(CO)O)O)OC
• Canonical SMILES: OCC(C(=O)c1ccc(c(c1)OC)O)O
• InChI: InChI=1S/C10H12O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,11-13H,5H2,1H3
• InChIKey: UTXNRISXYKZJTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
• IUPAC Traditional name: 2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
• Synonyms: C-Veratroylglycol

Database IDs

• CAS Number: 168293-10-5

CALCULATED PROPERTIES

• Acid pKa: 8.165618
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.22666685
• LogD (pH = 7.4): -0.2939349
• Log P: -0.22573702
• Molar Refractivity: 52.6447 cm^3
• Polarizability: 20.351562 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil