(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(E)-[(4-hydroxyphenyl)methylidene]amino]oxane-2,4,5-triol

• ChemBase ID: 186301
• Molecular Formular: C13H17NO6
• Molecular Mass: 283.27718
• Monoisotopic Mass: 283.10558727
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O)/N=C/c1ccc(cc1)O
• Canonical SMILES: OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)/N=C/c1ccc(cc1)O
• InChI: InChI=1S/C13H17NO6/c15-6-9-11(17)12(18)10(13(19)20-9)14-5-7-1-3-8(16)4-2-7/h1-5,9-13,15-19H,6H2/b14-5+/t9-,10-,11-,12-,13-/m1/s1
• InChIKey: YEGCFQGBOCFKSA-GSESWZLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(E)-[(4-hydroxyphenyl)methylidene]amino]oxane-2,4,5-triol
• IUPAC Traditional name: (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(E)-[(4-hydroxyphenyl)methylidene]amino]oxane-2,4,5-triol

Database IDs

• PubChem SID: 164242211
• PubChem CID: 11873267

CALCULATED PROPERTIES

• Acid pKa: 9.217779
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -0.800681
• LogD (pH = 7.4): -0.8020256
• Log P: -0.79544175
• Molar Refractivity: 69.2388 cm^3
• Polarizability: 27.109646 Å^3
• Polar Surface Area: 122.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds