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

• ChemBase ID: 169543
• Molecular Formular: C11H20O10
• Molecular Mass: 312.2705
• Monoisotopic Mass: 312.10564684
• SMILES: [C@H]1([C@@H](C([C@@H](OC1CO)O[C@H]1[C@@H](CO[C@H](C1O)O)O)O)O)O
• Canonical SMILES: OCC1O[C@@H](O[C@H]2[C@H](O)CO[C@H](C2O)O)C([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C11H20O10/c12-1-4-5(14)6(15)7(16)11(20-4)21-9-3(13)2-19-10(18)8(9)17/h3-18H,1-2H2/t3-,4?,5+,6+,7?,8?,9+,10-,11+/m1/s1
• InChIKey: XSXQXHMPBBNYRD-XXSRBRJJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,6S)-2-(hydroxymethyl)-6-{[(2R,4S,5R)-2,3,5-trihydroxyoxan-4-yl]oxy}oxane-3,4,5-triol
• IUPAC Traditional name: (3R,4S,6S)-2-(hydroxymethyl)-6-{[(2R,4S,5R)-2,3,5-trihydroxyoxan-4-yl]oxy}oxane-3,4,5-triol
• Synonyms: 3-O-β-D-Galactopyranosyl-β-L-arabinopyranose

Database IDs

• CAS Number: 141661-82-7
• PubChem SID: 162263675
• PubChem CID: 71317026

CALCULATED PROPERTIES

• Acid pKa: 11.265109
• H Acceptors: 10
• H Donor: 7
• LogD (pH = 5.5): -4.0730405
• LogD (pH = 7.4): -4.073099
• Log P: -4.07304
• Molar Refractivity: 62.3742 cm^3
• Polarizability: 26.454504 Å^3
• Polar Surface Area: 169.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false