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

• ChemBase ID: 128247
• Molecular Formular: C12H22O11
• Molecular Mass: 342.29648
• Monoisotopic Mass: 342.11621152
• SMILES: O[C@H]1[C@H](O)[C@H](OC1(O)CO)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([C@H]([C@@H]2O)O)(O)CO)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11+,12?/m1/s1
• InChIKey: PVXPPJIGRGXGCY-XIOYNQKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy}oxane-3,4,5-triol
• IUPAC Traditional name: melibiulose
• Synonyms: 6-O-(α-D-Galactopyranosyl)-D-fructofuranose; 6-O-α-D-galactopyranosyl-D-fructose; Melibiulose

Database IDs

• CAS Number: 111188-56-8
• PubChem SID: 162222556
• PubChem CID: 11602584
• Chemspider ID: 9777340
• Wikipedia Title: Melibiulose

CALCULATED PROPERTIES

• Acid pKa: 10.279238
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -4.528842
• LogD (pH = 7.4): -4.5294075
• Log P: -4.528835
• Molar Refractivity: 68.7741 cm^3
• Polarizability: 28.969793 Å^3
• Polar Surface Area: 189.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false