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

• ChemBase ID: 172536
• Molecular Formular: C12H22O11
• Molecular Mass: 342.29648
• Monoisotopic Mass: 342.11621152
• SMILES: [C@@H]1([C@@H](C([C@@H](OC1CO)O)O)O)O[C@H]1C([C@H]([C@@H](C(O1)CO)O)O)O
• Canonical SMILES: OCC1O[C@@H](O)C([C@H]([C@@H]1O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)O)O
• InChI: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3?,4?,5-,6+,7-,8?,9?,10-,11-,12+/m1/s1
• InChIKey: GUBGYTABKSRVRQ-KDQNYLTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4R,5S)-6-(hydroxymethyl)-5-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,3,4-triol
• IUPAC Traditional name: (2R,4R,5S)-6-(hydroxymethyl)-5-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,3,4-triol
• Synonyms: Man1-b-4-Glc; 4-O-β-D-Mannopyranosyl-D-glucopyranoside

Database IDs

• CAS Number: 29276-55-9
• PubChem SID: 164228446
• PubChem CID: 71024610

CALCULATED PROPERTIES

• Acid pKa: 11.2543745
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -4.703376
• LogD (pH = 7.4): -4.7034354
• 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

• Solubility: Water
• Apperance: White Solid
• Melting Point: 198-200°C

Safety Information

• Storage Condition: -20°C Freezer