2,3,4,5-tetrahydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal

• ChemBase ID: 134380
• Molecular Formular: C12H22O11
• Molecular Mass: 342.29648
• Monoisotopic Mass: 342.11621152
• SMILES: C(C1C(C(C(C(O1)OCC(C(C(C(C=O)O)O)O)O)O)O)O)O
• Canonical SMILES: O=CC(C(C(C(COC1OC(CO)C(C(C1O)O)O)O)O)O)O
• InChI: InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2
• InChIKey: AYRXSINWFIIFAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrahydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal
• IUPAC Traditional name: melibiose
• Synonyms: α-D-Man-(1→6)-D-Man; 6-O-α-D-Mannopyranosyl-D-mannopyranose; 6α-Mannobiose

Database IDs

• CAS Number: 6614-35-3
• MDL Number: MFCD00214333
• PubChem SID: 24897185; 162228656
• PubChem CID: 219994

CALCULATED PROPERTIES

• Acid pKa: 11.6587925
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -5.3391967
• LogD (pH = 7.4): -5.33922
• Log P: -5.339196
• Molar Refractivity: 69.7589 cm^3
• Polarizability: 29.065626 Å^3
• Polar Surface Area: 197.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥85% (HPAE)