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

• ChemBase ID: 1828
• Molecular Formular: C12H22O10
• Molecular Mass: 326.29708
• Monoisotopic Mass: 326.1212969
• SMILES: OC[C@@H]1C[C@H](O)[C@@H](O)[C@@H](O1)O[C@@H]1[C@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@@H]1C[C@H](O)[C@H]([C@@H](O1)O[C@@H]1[C@H](CO)O[C@H]([C@@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C12H22O10/c13-2-4-1-5(15)7(16)12(20-4)22-10-6(3-14)21-11(19)9(18)8(10)17/h4-19H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12-/m0/s1
• InChIKey: DSYGIMVFFQCOQZ-PWALRWBGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 160965283; 46506293
• PubChem CID: 46936294

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.274627
• H Acceptors: 10
• H Donor: 7
• LogD (pH = 5.5): -4.013081
• LogD (pH = 7.4): -4.0131383
• Log P: -4.01308
• Molar Refractivity: 67.2396 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: -3.15
• LOG S: 0.23
• Solubility (Water): 5.50e+02 g/l

DETAILS

DrugBank - DB02065

Drug information: experimental