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

• ChemBase ID: 169486
• Molecular Formular: C12H22O10
• Molecular Mass: 326.29708
• Monoisotopic Mass: 326.1212969
• SMILES: C1([C@@H]([C@@H](C([C@H](O1)O[C@@H]1[C@@H](C(C(OC1CO)O)O)O)O)O)O)C
• Canonical SMILES: OCC1OC(O)C([C@H]([C@H]1O[C@H]1OC(C)[C@@H]([C@@H](C1O)O)O)O)O
• InChI: InChI=1S/C12H22O10/c1-3-5(14)6(15)9(18)12(20-3)22-10-4(2-13)21-11(19)8(17)7(10)16/h3-19H,2H2,1H3/t3?,4?,5-,6+,7+,8?,9?,10-,11?,12+/m0/s1
• InChIKey: LTHOGZQBHZQCGR-OITBXJCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R,6R)-2-methyl-6-{[(3R,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol
• IUPAC Traditional name: (3R,4R,6R)-2-methyl-6-{[(3R,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol
• Synonyms: 4-O-(6-Deoxy-α-L-galactopyranosyl)-D-galactose; 4-O-(α-L-Fucopyranosyl)-D-galactose

Database IDs

• CAS Number: 24667-50-3
• PubChem SID: 162263618
• PubChem CID: 71317000

CALCULATED PROPERTIES

• Acid pKa: 11.255879
• H Acceptors: 10
• H Donor: 7
• LogD (pH = 5.5): -3.6564658
• LogD (pH = 7.4): -3.6565254
• Log P: -3.6564648
• Molar Refractivity: 66.793 cm^3
• Polarizability: 28.251106 Å^3
• Polar Surface Area: 169.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White to Off-White Solid
• Melting Point: 140-142°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere