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

• ChemBase ID: 125686
• Molecular Formular: C12H22O11
• Molecular Mass: 342.29648
• Monoisotopic Mass: 342.11621152
• SMILES: O[C@H]1[C@H](O)[C@H](OC(O)[C@@H]1O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12-/m1/s1
• InChIKey: DLRVVLDZNNYCBX-VDGMBKLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
• IUPAC Traditional name: allolactose
• Synonyms: 6-O-β-D-Galactopyranosyl-D-glucose; β-D-Galactopyranosyl (1→6)-D-glucose; Allolactose

Database IDs

• CAS Number: 28447-39-4
• PubChem SID: 162220036
• PubChem CID: 6454902
• CHEBI ID: 36229
• Chemspider ID: 4957195
• Wikipedia Title: Allolactose

CALCULATED PROPERTIES

• Acid pKa: 11.2481985
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -4.703376
• LogD (pH = 7.4): -4.7034364
• 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

• Density: 1.768 g/mL