(2S,3R,4S,5R)-2-[(4-hydroxyphenyl)amino]oxane-3,4,5-triol

• ChemBase ID: 187647
• Molecular Formular: C11H15NO5
• Molecular Mass: 241.2405
• Monoisotopic Mass: 241.09502259
• SMILES: [C@@H]1([C@H](OC[C@H]([C@@H]1O)O)Nc1ccc(cc1)O)O
• Canonical SMILES: O[C@@H]1CO[C@@H]([C@@H]([C@H]1O)O)Nc1ccc(cc1)O
• InChI: InChI=1S/C11H15NO5/c13-7-3-1-6(2-4-7)12-11-10(16)9(15)8(14)5-17-11/h1-4,8-16H,5H2/t8-,9+,10-,11+/m1/s1
• InChIKey: HDWNWEZUZNQNHS-YTWAJWBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5R)-2-[(4-hydroxyphenyl)amino]oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4S,5R)-2-[(4-hydroxyphenyl)amino]oxane-3,4,5-triol

Database IDs

• PubChem SID: 164243557
• PubChem CID: 7069338

CALCULATED PROPERTIES

• Acid pKa: 10.2533455
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.64129186
• LogD (pH = 7.4): -0.6417749
• Log P: -0.6411686
• Molar Refractivity: 59.9323 cm^3
• Polarizability: 23.204744 Å^3
• Polar Surface Area: 102.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds