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

• ChemBase ID: 132766
• Molecular Formular: C18H25NO13
• Molecular Mass: 463.39
• Monoisotopic Mass: 463.13258987
• SMILES: c1cc(ccc1[N+](=O)[O-])OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O
• Canonical SMILES: OCC1OC(Oc2ccc(cc2)[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)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2
• InChIKey: IAYJZWFYUSNIPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 56846-39-0; 4419-94-7; 17400-77-0
• MDL Number: MFCD00069844; MFCD00069843; MFCD00036769
• PubChem SID: 24897521; 24897757; 24897533; 162227043
• PubChem CID: 3334923

CALCULATED PROPERTIES

• Acid pKa: 11.934123
• 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: 40.460228 Å^3
• Polar Surface Area: 224.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: white powder

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 61
• Safety Statements: 53-45
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H360D
• GHS Precautionary statements: P201-P308 + P313
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C