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

• ChemBase ID: 2098
• Molecular Formular: C13H24O11
• Molecular Mass: 356.32306
• Monoisotopic Mass: 356.13186159
• SMILES: CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O
• Canonical SMILES: CO[C@H]1O[C@@H](CO)[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/C13H24O11/c1-21-12-10(20)11(7(17)5(3-15)22-12)24-13-9(19)8(18)6(16)4(2-14)23-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7-,8+,9-,10-,11+,12-,13+/m0/s1
• InChIKey: WOKXHOIRHHAHDA-SFEDKXFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5R,6S)-2-{[(2S,3S,4R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3S,4R,5R,6S)-2-{[(2S,3S,4R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: Methyl-O3-(Alpha-D-Mannose)-Alpha-D-Mannose

Database IDs

• PubChem SID: 46507182; 160965552
• PubChem CID: 46936364

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.940494
• H Acceptors: 11
• H Donor: 7
• LogD (pH = 5.5): -4.0602484
• LogD (pH = 7.4): -4.060261
• Log P: -4.0602484
• Molar Refractivity: 73.0879 cm^3
• Polarizability: 30.830313 Å^3
• Polar Surface Area: 178.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -2.65
• LOG S: 0.2
• Solubility (Water): 5.70e+02 g/l

DETAILS

DrugBank - DB02357

Drug information: experimental