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

• ChemBase ID: 251286
• Molecular Formular: C12H22O11
• Molecular Mass: 342.29648
• Monoisotopic Mass: 342.11621152
• SMILES: C1(C(C(C(C(O1)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O
• Canonical SMILES: OCC1OC(OC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)O
• InChI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2
• InChIKey: HDTRYLNUVZCQOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-3,4,5-triol
• IUPAC Traditional name: trehalose
• Synonyms: 2-(hydroxymethyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-3,4,5-triol

Database IDs

• MDL Number: MFCD11113022
• PubChem SID: 164307196
• PubChem CID: 1143

CALCULATED PROPERTIES

• Acid pKa: 11.905896
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -4.703375
• LogD (pH = 7.4): -4.703388
• Log P: -4.703375
• Molar Refractivity: 68.3367 cm^3
• Polarizability: 28.969793 Å^3
• Polar Surface Area: 189.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): -3.264

Product Information

• Purity: 95%