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

• ChemBase ID: 186065
• Molecular Formular: C14H19NO6
• Molecular Mass: 297.30376
• Monoisotopic Mass: 297.12123733
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O)/N=C/c1ccc(cc1)OC
• Canonical SMILES: OC[C@H]1O[C@@H](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-HKDDVOALSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241975
• PubChem CID: 11873208

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

Product Information

• Classification: Derivatives & analogs of Natural Compounds