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

• ChemBase ID: 3738
• Molecular Formular: C12H22O11
• Molecular Mass: 342.29648
• Monoisotopic Mass: 342.11621152
• SMILES: OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](O)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m0/s1
• InChIKey: DLRVVLDZNNYCBX-CAPXFGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4R,5R,6S)-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
• IUPAC Traditional name: @allolactose
• Synonyms: Allolactose

Database IDs

• PubChem SID: 46505378; 160967176
• PubChem CID: 46936892

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.2481985
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -4.703376
• LogD (pH = 7.4): -4.7034364
• 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

ALOGPS 2.1

• Log P: -3.0
• LOG S: 0.17
• Solubility (Water): 5.11e+02 g/l

DETAILS

DrugBank - DB04116

Drug information: experimental