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

• ChemBase ID: 188397
• Molecular Formular: C11H13BrO5
• Molecular Mass: 305.12192
• Monoisotopic Mass: 303.99463552
• SMILES: C1([C@@H](OC[C@@H]([C@H]1O)O)Oc1ccc(Br)cc1)O
• Canonical SMILES: OC1[C@@H](OC[C@@H]([C@H]1O)O)Oc1ccc(cc1)Br
• InChI: InChI=1S/C11H13BrO5/c12-6-1-3-7(4-2-6)17-11-10(15)9(14)8(13)5-16-11/h1-4,8-11,13-15H,5H2/t8-,9+,10?,11-/m0/s1
• InChIKey: RYMCGIWYPIFYRA-IXMYILBSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244307
• PubChem CID: 16397070

CALCULATED PROPERTIES

• Acid pKa: 12.235022
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8006999
• LogD (pH = 7.4): 0.80069363
• Log P: 0.80069995
• Molar Refractivity: 61.8436 cm^3
• Polarizability: 25.07763 Å^3
• Polar Surface Area: 79.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers (2:1)
• Classification: Rare Derivatives of Natural Compounds