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

• ChemBase ID: 237802
• Molecular Formular: C5H10O4
• Molecular Mass: 134.1305
• Monoisotopic Mass: 134.0579088
• SMILES: C1[C@@H]([C@@H](COC1O)O)O
• Canonical SMILES: OC1OC[C@H]([C@H](C1)O)O
• InChI: InChI=1S/C5H10O4/c6-3-1-5(8)9-2-4(3)7/h3-8H,1-2H2/t3-,4+,5?/m0/s1
• InChIKey: ZVQAVWAHRUNNPG-PYHARJCCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00063270
• PubChem SID: 164293712
• PubChem CID: 9897684

CALCULATED PROPERTIES

• Acid pKa: 12.33661
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4015663
• LogD (pH = 7.4): -1.4015713
• Log P: -1.4015663
• Molar Refractivity: 28.4502 cm^3
• Polarizability: 11.923472 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.419

Product Information

• Purity: 95%