(3R,4S,5S)-2-(hydroxymethyl)-5-methyloxolane-2,3,4-triol

• ChemBase ID: 127490
• Molecular Formular: C6H12O5
• Molecular Mass: 164.15648
• Monoisotopic Mass: 164.06847348
• SMILES: O[C@H]1[C@@H](O)C(O)(CO)O[C@H]1C
• Canonical SMILES: OCC1(O)O[C@H]([C@H]([C@H]1O)O)C
• InChI: InChI=1S/C6H12O5/c1-3-4(8)5(9)6(10,2-7)11-3/h3-5,7-10H,2H2,1H3/t3-,4+,5+,6?/m0/s1
• InChIKey: CJJCPDZKQKUXSS-JMSAOHGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,5S)-2-(hydroxymethyl)-5-methyloxolane-2,3,4-triol
• IUPAC Traditional name: fuculose
• Synonyms: 6-Deoxy-L-tagatose; Fuculose

Database IDs

• CAS Number: 13074-08-3
• PubChem SID: 162221809
• PubChem CID: 11446521; 6857362
• Wikipedia Title: Fuculose

CALCULATED PROPERTIES

• Acid pKa: 10.286542
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.7110964
• LogD (pH = 7.4): -1.7116524
• Log P: -1.7110894
• Molar Refractivity: 34.8171 cm^3
• Polarizability: 14.43744 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true