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

• ChemBase ID: 2974
• Molecular Formular: C12H22O10
• Molecular Mass: 326.29708
• Monoisotopic Mass: 326.1212969
• SMILES: OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O)C[C@@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@H]1O[C@H](O)C[C@@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O
• InChI: InChI=1S/C12H22O10/c13-2-5-8(17)9(18)10(19)12(21-5)22-11-4(15)1-7(16)20-6(11)3-14/h4-19H,1-3H2/t4-,5-,6+,7-,8-,9+,10-,11+,12+/m0/s1
• InChIKey: FDCIWBIYHZDLEG-BBBNVXSOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5R,6S)-2-{[(2R,3R,4S,6S)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: @2'-deoxymaltose
• Synonyms: 2'-Deoxymaltose

Database IDs

• PubChem SID: 160966421; 46507891
• PubChem CID: 46936629

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.977921
• H Acceptors: 10
• H Donor: 7
• LogD (pH = 5.5): -3.802737
• LogD (pH = 7.4): -3.8027482
• Log P: -3.8027368
• Molar Refractivity: 66.826 cm^3
• Polarizability: 28.251106 Å^3
• Polar Surface Area: 169.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -3.22
• LOG S: 0.22
• Solubility (Water): 5.45e+02 g/l

DETAILS

DrugBank - DB03281

Drug information: experimental