(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-(pentyloxy)oxane-3,4,5-triol

• ChemBase ID: 2419
• Molecular Formular: C11H22O6
• Molecular Mass: 250.28878
• Monoisotopic Mass: 250.14163842
• SMILES: CCCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
• Canonical SMILES: CCCCCO[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C11H22O6/c1-2-3-4-5-16-11-10(15)9(14)8(13)7(6-12)17-11/h7-15H,2-6H2,1H3/t7-,8-,9+,10-,11-/m0/s1
• InChIKey: RYIWDDCNJPSPRA-HHKYUTTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-(pentyloxy)oxane-3,4,5-triol
• IUPAC Traditional name: @O1-pentyl-mannose
• Synonyms: O1-Pentyl-Mannose

Database IDs

• PubChem SID: 46507725; 160965870
• PubChem CID: 46936458

CALCULATED PROPERTIES

ALOGPS 2.1

• Log P: -0.43
• LOG S: -0.35
• Solubility (Water): 1.12e+02 g/l

JChem

• Log P: -0.520945
• Molar Refractivity: 59.1492 cm^3
• Polarizability: 24.263332 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.210987
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.52094513
• LogD (pH = 7.4): -0.52095175

DETAILS

DrugBank - DB02695

Drug information: experimental