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

• ChemBase ID: 112590
• Molecular Formular: C18H21NO8
• Molecular Mass: 379.36124
• Monoisotopic Mass: 379.12671664
• SMILES: CC(=O)N[C@@H]1[C@H](O)[C@H](O)C(CO)O[C@H]1Oc1ccc2c(C)cc(=O)oc2c1
• Canonical SMILES: OCC1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@@H]([C@@H]([C@@H]1O)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)/t13?,15-,16-,17+,18-/m1/s1
• InChIKey: QCTHLCFVVACBSA-COMOZRQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl]acetamide
• IUPAC Traditional name: N-[(2S,3R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]oxan-3-yl]acetamide
• Synonyms: 4-METHYLUMBELLIFERYL-N-ACETYL-β-D-GLUCOSAMINIDE

Database IDs

• CAS Number: 37067-30-4
• PubChem SID: 162097361
• PubChem CID: 71299780

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

Physical Property

• Melting Point: 220°C

DETAILS

MP Biomedicals - 05224777

MP Biomedicals Rare Chemical collection