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

• ChemBase ID: 125410
• Molecular Formular: C12H22O11
• Molecular Mass: 342.29648
• Monoisotopic Mass: 342.11621152
• SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O[C@@H]2[C@H](O)C(O)O[C@H](CO)[C@H]2O)O1
• Canonical SMILES: OC[C@H]1OC(O)[C@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O
• InChI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12-/m1/s1
• InChIKey: QIGJYVCQYDKYDW-VXSGSMIHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-{[(3S,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxane-3,4,5-triol
• IUPAC Traditional name: 3α-mannobiose
• Synonyms: 3-O-α-D-Mannopyranosyl-D-mannose; α-D-Man-(1→3)-D-Man; 3α-Mannobiose

Database IDs

• CAS Number: 23745-85-9
• PubChem SID: 162219760
• PubChem CID: 11013287; 4195243
• Chemspider ID: 9188472
• Wikipedia Title: 3α-Mannobiose

CALCULATED PROPERTIES

• Acid pKa: 11.253927
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -4.703376
• LogD (pH = 7.4): -4.7034354
• 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