(2R)-2-hydroxy-1-(2,4,5-trimethoxyphenyl)propan-1-one

• ChemBase ID: 305253
• Molecular Formular: C12H16O5
• Molecular Mass: 240.25244
• Monoisotopic Mass: 240.09977361
• SMILES: c1c(c(cc(c1OC)C(=O)[C@@H](C)O)OC)OC
• Canonical SMILES: COc1cc(c(cc1OC)OC)C(=O)[C@H](O)C
• InChI: InChI=1S/C12H16O5/c1-7(13)12(14)8-5-10(16-3)11(17-4)6-9(8)15-2/h5-7,13H,1-4H3/t7-/m1/s1
• InChIKey: YZDSYNUVCHNUIT-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-hydroxy-1-(2,4,5-trimethoxyphenyl)propan-1-one
• IUPAC Traditional name: tatarinoid A
• Synonyms: NPD; Tatarinoid A

Database IDs

• CAS Number: 1229005-35-9

CALCULATED PROPERTIES

• Acid pKa: 13.586488
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.80939573
• LogD (pH = 7.4): 0.80939543
• Log P: 0.80939573
• Molar Refractivity: 62.0465 cm^3
• Polarizability: 24.12862 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder