N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl]acetamide

• ChemBase ID: 106186
• Molecular Formular: C18H21NO8
• Molecular Mass: 379.36124
• Monoisotopic Mass: 379.12671664
• SMILES: CC(=O)NC1C(O)C(O)C(CO)OC1Oc1ccc2c(C)cc(=O)oc2c1
• Canonical SMILES: OCC1OC(Oc2ccc3c(c2)oc(=O)cc3C)C(C(C1O)O)NC(=O)C
• InChI: InChI=1S/C18H21NO8/c1-8-5-14(22)26-12-6-10(3-4-11(8)12)25-18-15(19-9(2)21)17(24)16(23)13(7-20)27-18/h3-6,13,15-18,20,23-24H,7H2,1-2H3,(H,19,21)
• InChIKey: QCTHLCFVVACBSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl]acetamide
• IUPAC Traditional name: N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]oxan-3-yl]acetamide
• Synonyms: 4-METHYLUMBELLIFERYL-N-ACETYL-β-D-GALACTOSAMINIDE; 4-METHYLUMBELLIFERYL-N-ACETYL-β-D-GLUCOSAMINIDE; 4-Methylumbelliferyl 2-acetamido-2-deoxy-β-D-galactopyranoside; 4-Methylumbelliferyl N-acetyl-β-D-galactosaminide

Database IDs

• CAS Number: 37067-30-4; 36476-29-6
• EC Number: 253-052-3
• MDL Number: MFCD00067658
• PubChem SID: 162092915; 24897348
• PubChem CID: 118328

CALCULATED PROPERTIES

• Acid pKa: 11.977438
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.7769147
• LogD (pH = 7.4): -0.7769247
• Log P: -0.7769144
• Molar Refractivity: 91.0572 cm^3
• Polarizability: 36.148544 Å^3
• Polar Surface Area: 134.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (HPLC)