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

• ChemBase ID: 184144
• Molecular Formular: C12H15BrO6
• Molecular Mass: 335.1479
• Monoisotopic Mass: 334.0052002
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)Oc1ccc(Br)cc1
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2)Br)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C12H15BrO6/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
• InChIKey: XKNTYHQVRMHDHY-RMPHRYRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-2-(4-bromophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4S,5S,6R)-2-(4-bromophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Database IDs

• PubChem SID: 164240054
• PubChem CID: 7076416

CALCULATED PROPERTIES

• Acid pKa: 12.200142
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.17036495
• LogD (pH = 7.4): 0.17035815
• Log P: 0.17036502
• Molar Refractivity: 67.8061 cm^3
• Polarizability: 27.592308 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds