2-(4-nitrophenoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

• ChemBase ID: 131643
• Molecular Formular: C18H25NO13
• Molecular Mass: 463.39
• Monoisotopic Mass: 463.13258987
• SMILES: c1cc(ccc1[N+](=O)[O-])OC1C(C(C(C(O1)COC1C(C(C(C(O1)CO)O)O)O)O)O)O
• Canonical SMILES: OCC1OC(OCC2OC(Oc3ccc(cc3)[N+](=O)[O-])C(C(C2O)O)O)C(C(C1O)O)O
• InChI: InChI=1S/C18H25NO13/c20-5-9-11(21)13(23)15(25)17(31-9)29-6-10-12(22)14(24)16(26)18(32-10)30-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2
• InChIKey: ISCYUJSLZREARS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
• IUPAC Traditional name: 2-(4-nitrophenoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
• Synonyms: 4-Nitrophenyl β-D-melibiose; 4-Nitrophenyl 6-O-β-D-galactopyranosyl-β-D-galacto-pyran-oside

Database IDs

• CAS Number: 80321-98-8; 104872-92-6
• MDL Number: MFCD00083451
• PubChem SID: 162225920
• PubChem CID: 4110677

CALCULATED PROPERTIES

• Acid pKa: 11.905299
• H Acceptors: 13
• H Donor: 7
• LogD (pH = 5.5): -2.4292393
• LogD (pH = 7.4): -2.4292526
• Log P: -2.429239
• Molar Refractivity: 99.9213 cm^3
• Polarizability: 40.460228 Å^3
• Polar Surface Area: 224.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Linear Formula: (β-D-Gal-[1→6]-β-D-Gal-1→OC6H4-p-NO