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

• ChemBase ID: 172899
• Molecular Formular: C14H19NO6
• Molecular Mass: 297.30376
• Monoisotopic Mass: 297.12123733
• SMILES: O1C([C@H]([C@H]([C@@H]([C@@H]1CO)O)O)/N=C/c1ccc(cc1)OC)O
• Canonical SMILES: OC[C@@H]1OC(O)[C@H]([C@H]([C@@H]1O)O)/N=C/c1ccc(cc1)OC
• InChI: InChI=1S/C14H19NO6/c1-20-9-4-2-8(3-5-9)6-15-11-13(18)12(17)10(7-16)21-14(11)19/h2-6,10-14,16-19H,7H2,1H3/b15-6+/t10-,11-,12-,13-,14?/m1/s1
• InChIKey: NMMULIPYJSFGRK-NORGFBNHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(E)-[(4-methoxyphenyl)methylidene]amino]oxane-2,4,5-triol
• IUPAC Traditional name: (3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(E)-[(4-methoxyphenyl)methylidene]amino]oxane-2,4,5-triol
• Synonyms: 2-Deoxy-2-[[(4-methoxyphenyl)methylene]amino]-D-glucose; 2-(4-Methoxybenzylidene)imino-2-deoxy-D-glucopyranose

Database IDs

• CAS Number: 51471-40-0
• PubChem SID: 164228809
• PubChem CID: 14018812

CALCULATED PROPERTIES

• Acid pKa: 11.45799
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.65551126
• LogD (pH = 7.4): -0.64966124
• Log P: -0.6495477
• Molar Refractivity: 73.7211 cm^3
• Polarizability: 29.0011 Å^3
• Polar Surface Area: 111.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 166°C dec.