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

• ChemBase ID: 188428
• Molecular Formular: C12H16O5
• Molecular Mass: 240.25244
• Monoisotopic Mass: 240.09977361
• SMILES: C1([C@@H](OC[C@@H]([C@H]1O)O)Oc1cc(ccc1)C)O
• Canonical SMILES: O[C@H]1CO[C@H](C([C@@H]1O)O)Oc1cccc(c1)C
• InChI: InChI=1S/C12H16O5/c1-7-3-2-4-8(5-7)17-12-11(15)10(14)9(13)6-16-12/h2-5,9-15H,6H2,1H3/t9-,10+,11?,12-/m0/s1
• InChIKey: FZNSXPYKKOQNBX-MBYGNEARSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244338
• PubChem CID: 16397084

CALCULATED PROPERTIES

• Polarizability: 23.86219 Å^3
• Polar Surface Area: 79.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.235021
• 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

PROPERTIES

Product Information

• Description: Isomers (1:1)
• Classification: Rare Derivatives of Natural Compounds