3,4,5-trihydroxy-6-(4-nitrophenoxy)oxane-2-carboxylic acid hydrate

• ChemBase ID: 106183
• Molecular Formular: C12H15NO10
• Molecular Mass: 333.2482
• Monoisotopic Mass: 333.06959569
• SMILES: O.OC1C(O)C(OC(C1O)C(=O)O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: OC(=O)C1OC(Oc2ccc(cc2)[N+](=O)[O-])C(C(C1O)O)O.O
• InChI: InChI=1S/C12H13NO9.H2O/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-3-1-5(2-4-6)13(19)20;/h1-4,7-10,12,14-16H,(H,17,18);1H2
• InChIKey: UYMKBMDGGNOSLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trihydroxy-6-(4-nitrophenoxy)oxane-2-carboxylic acid hydrate
• IUPAC Traditional name: 3,4,5-trihydroxy-6-(4-nitrophenoxy)oxane-2-carboxylic acid hydrate
• Synonyms: p-NITROPHENYL-β-D-GLUCURONIDE

Database IDs

• CAS Number: 10344-94-2
• PubChem SID: 162094239
• PubChem CID: 44134859

CALCULATED PROPERTIES

• Acid pKa: 2.7867358
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -2.9905224
• LogD (pH = 7.4): -3.833205
• Log P: -0.33812886
• Molar Refractivity: 67.3754 cm^3
• Polarizability: 26.670088 Å^3
• Polar Surface Area: 162.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true