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

• ChemBase ID: 2851
• Molecular Formular: C14H28O6
• Molecular Mass: 292.36852
• Monoisotopic Mass: 292.18858862
• SMILES: [C@H]1(O)[C@H](OCCCCCCCC)[C@@H](O)[C@H](O)[C@H](O1)CO
• Canonical SMILES: CCCCCCCCO[C@H]1[C@H](O)O[C@@H]([C@H]([C@@H]1O)O)CO
• InChI: InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-13-12(17)11(16)10(9-15)20-14(13)18/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1
• InChIKey: BVHPDIWLWHHJPD-RKQHYHRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(octyloxy)oxane-2,4,5-triol
• IUPAC Traditional name: (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(octyloxy)oxane-2,4,5-triol
• Synonyms: B-2-Octylglucoside

Database IDs

• PubChem SID: 46504476; 160966298
• PubChem CID: 445463

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.326057
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.8127603
• LogD (pH = 7.4): 0.8127095
• Log P: 0.81276095
• Molar Refractivity: 72.9522 cm^3
• Polarizability: 29.735554 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.2
• LOG S: -1.28
• Solubility (Water): 1.52e+01 g/l

DETAILS

DrugBank - DB03152

Drug information: experimental