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

• ChemBase ID: 102589
• Molecular Formular: C12H24O12
• Molecular Mass: 360.31176
• Monoisotopic Mass: 360.12677621
• SMILES: O(C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO.O
• Canonical SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O.O
• InChI: InChI=1S/C12H22O11.H2O/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;1H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12+;/m1./s1
• InChIKey: RGFAEJSLSYUKCO-OFGGXUQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5S,6R)-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol hydrate
• IUPAC Traditional name: β-melibiose hydrate
• Synonyms: 6-O-α-D-Galactopyranosyl-D-glucose; α-D-Melibiose hydrate; 6-α-D-Galactopyranosyl-D-glucopyranose; α-D-(+)-MELIBIOSE MONOHYDRATE

Database IDs

• CAS Number: 585-99-9
• EC Number: 209-568-6
• PubChem SID: 162088156
• PubChem CID: 68879014

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

• Melting Point: 184-185°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02102256

Monohydrate
Crystalline