(2S,3R,4S)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,4,6-pentol

• ChemBase ID: 186129
• Molecular Formular: C12H24O11
• Molecular Mass: 344.31236
• Monoisotopic Mass: 344.13186159
• SMILES: [C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC([C@H]([C@@H]([C@@H](O)CO)O)O)CO
• Canonical SMILES: OCC([C@H]([C@@H]([C@H](CO)O)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C12H24O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h4-21H,1-3H2/t4-,5?,6+,7+,8+,9+,10-,11+,12-/m0/s1
• InChIKey: LSRAJKPAPWYOQO-YQMDRZSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,4,6-pentol
• IUPAC Traditional name: (2S,3R,4S)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,4,6-pentol

Database IDs

• PubChem SID: 164242039
• PubChem CID: 16396482

CALCULATED PROPERTIES

• Acid pKa: 12.079452
• H Acceptors: 11
• H Donor: 9
• LogD (pH = 5.5): -5.5008545
• LogD (pH = 7.4): -5.5008636
• Log P: -5.5008545
• Molar Refractivity: 70.8169 cm^3
• Polarizability: 29.590591 Å^3
• Polar Surface Area: 200.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds