2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(2S)-1-hydroxypropan-2-yl]acetamide

• ChemBase ID: 219662
• Molecular Formular: C15H17NO6
• Molecular Mass: 307.29858
• Monoisotopic Mass: 307.10558727
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)CC(=O)N[C@H](CO)C
• Canonical SMILES: OC[C@@H](NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2O)O)C
• InChI: InChI=1S/C15H17NO6/c1-7(6-17)16-12(19)5-10-8(2)9-3-4-11(18)13(20)14(9)22-15(10)21/h3-4,7,17-18,20H,5-6H2,1-2H3,(H,16,19)/t7-/m0/s1
• InChIKey: MLYJCDMOWNRDCL-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(2S)-1-hydroxypropan-2-yl]acetamide
• IUPAC Traditional name: 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(2S)-1-hydroxypropan-2-yl]acetamide

Database IDs

• PubChem SID: 164275572
• PubChem CID: 16409553

CALCULATED PROPERTIES

• Acid pKa: 7.976767
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.7872711
• LogD (pH = 7.4): 0.687419
• Log P: 0.78870744
• Molar Refractivity: 77.8459 cm^3
• Polarizability: 29.885937 Å^3
• Polar Surface Area: 116.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds