(2S,3R,4S,5R)-2-(4-methylphenoxy)oxane-3,4,5-triol

• ChemBase ID: 184063
• Molecular Formular: C12H16O5
• Molecular Mass: 240.25244
• Monoisotopic Mass: 240.09977361
• SMILES: [C@@H]1([C@@H](OC[C@H]([C@@H]1O)O)Oc1ccc(cc1)C)O
• Canonical SMILES: O[C@H]1[C@@H](OC[C@H]([C@@H]1O)O)Oc1ccc(cc1)C
• InChI: InChI=1S/C12H16O5/c1-7-2-4-8(5-3-7)17-12-11(15)10(14)9(13)6-16-12/h2-5,9-15H,6H2,1H3/t9-,10+,11-,12+/m1/s1
• InChIKey: OPQNWXQQJCIOBW-KXNHARMFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239973
• PubChem CID: 7076386

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.235022
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5453687
• LogD (pH = 7.4): 0.5453624
• Log P: 0.54536873
• Molar Refractivity: 59.262 cm^3
• Polarizability: 23.86159 Å^3
• Polar Surface Area: 79.15 Å^2

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds