(2S,3S,4S,5R,6S)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

• ChemBase ID: 815931
• Molecular Formular: C14H17NO8
• Molecular Mass: 327.28668
• Monoisotopic Mass: 327.09541651
• SMILES: CC(=O)Nc1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14+/m0/s1
• InChIKey: IPROLSVTVHAQLE-BYNIDDHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4S,5R,6S)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
• IUPAC Traditional name: acetaminophen glucuronide
• Synonyms: ACETAMINOPHEN GLUCURONIDE

Database IDs

• CAS Number: 120595-80-4

CALCULATED PROPERTIES

• Acid pKa: 3.16535
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -3.3501763
• LogD (pH = 7.4): -4.4917502
• Log P: -1.0404027
• Molar Refractivity: 74.9137 cm^3
• Polarizability: 29.539549 Å^3
• Polar Surface Area: 145.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%