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

• ChemBase ID: 133953
• Molecular Formular: C18H25NO13
• Molecular Mass: 463.39
• Monoisotopic Mass: 463.13258987
• SMILES: c1ccc(c(c1)[N+](=O)[O-])OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O
• Canonical SMILES: OCC1OC(Oc2ccccc2[N+](=O)[O-])C(C(C1OC1OC(CO)C(C(C1O)O)O)O)O
• InChI: InChI=1S/C18H25NO13/c20-5-9-11(22)12(23)14(25)18(30-9)32-16-10(6-21)31-17(15(26)13(16)24)29-8-4-2-1-3-7(8)19(27)28/h1-4,9-18,20-26H,5-6H2
• InChIKey: CYCLRDYAFVRUDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: 2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: 2-Nitrophenyl β-D-cellobioside

Database IDs

• CAS Number: 70867-33-3
• MDL Number: MFCD00133678
• PubChem SID: 162228230; 24897710
• PubChem CID: 3263411

CALCULATED PROPERTIES

• Acid pKa: 11.934065
• H Acceptors: 13
• H Donor: 7
• LogD (pH = 5.5): -2.4292393
• LogD (pH = 7.4): -2.4292517
• Log P: -2.429239
• Molar Refractivity: 99.9213 cm^3
• Polarizability: 40.46346 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