(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol

• ChemBase ID: 183599
• Molecular Formular: C12H16O7
• Molecular Mass: 272.25124
• Monoisotopic Mass: 272.08960285
• SMILES: [C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)Oc1ccc(cc1)O
• Canonical SMILES: OC[C@@H]1O[C@H](Oc2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m0/s1
• InChIKey: BJRNKVDFDLYUGJ-SVNGYHJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol

Database IDs

• PubChem SID: 164239509
• PubChem CID: 667463

CALCULATED PROPERTIES

• Acid pKa: 9.820456
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -0.90197355
• LogD (pH = 7.4): -0.9035902
• Log P: -0.9019529
• Molar Refractivity: 62.1642 cm^3
• Polarizability: 25.27814 Å^3
• Polar Surface Area: 119.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds