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

• ChemBase ID: 3761
• Molecular Formular: C12H24O6
• Molecular Mass: 264.31536
• Monoisotopic Mass: 264.15728849
• SMILES: [C@H]1(OCCCCCC)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O1)CO
• Canonical SMILES: CCCCCCO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9+,10+,11-,12-/m1/s1
• InChIKey: JVAZJLFFSJARQM-YBXAARCKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R,6R)-2-(hexyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3R,4S,5R,6R)-2-(hexyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: 2-Hexyloxy-6-Hydroxymethyl-Tetrahydro-Pyran-3,4,5-Triol

Database IDs

• PubChem SID: 160967199; 46505303
• PubChem CID: 447027

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.210987
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.07637645
• LogD (pH = 7.4): -0.07638308
• Log P: -0.07637637
• Molar Refractivity: 63.7502 cm^3
• Polarizability: 26.084854 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.14
• LOG S: -0.67
• Solubility (Water): 5.70e+01 g/l

DETAILS

DrugBank - DB04141

Drug information: experimental