(2R,3R,5R,6R)-2-(hexyloxy)-6-(hydroxymethyl)oxane-3,5-diol

• ChemBase ID: 3422
• Molecular Formular: C12H24O5
• Molecular Mass: 248.31596
• Monoisotopic Mass: 248.16237387
• SMILES: [C@@H]1([C@@H](C[C@H]([C@@H](CO)O1)O)O)OCCCCCC
• Canonical SMILES: CCCCCCO[C@@H]1O[C@H](CO)[C@@H](C[C@H]1O)O
• InChI: InChI=1S/C12H24O5/c1-2-3-4-5-6-16-12-10(15)7-9(14)11(8-13)17-12/h9-15H,2-8H2,1H3/t9-,10-,11-,12-/m1/s1
• InChIKey: TXGXIVBQPNUSRY-DDHJBXDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,5R,6R)-2-(hexyloxy)-6-(hydroxymethyl)oxane-3,5-diol
• IUPAC Traditional name: (2R,3R,5R,6R)-2-(hexyloxy)-6-(hydroxymethyl)oxane-3,5-diol
• Synonyms: 2-Hexyloxy-6-Hydroxymethyl-Tetrahydro-Pyran-3,5-Diol

Database IDs

• PubChem SID: 160966861; 46508009
• PubChem CID: 448294

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.23192
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6139183
• LogD (pH = 7.4): 0.61391765
• Log P: 0.6139183
• Molar Refractivity: 62.6531 cm^3
• Polarizability: 25.411978 Å^3
• Polar Surface Area: 79.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.4
• LOG S: -0.8
• Solubility (Water): 3.90e+01 g/l

DETAILS

DrugBank - DB03772

Drug information: experimental