(3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one

• ChemBase ID: 119474
• Molecular Formular: C6H10O6
• Molecular Mass: 178.14
• Monoisotopic Mass: 178.04773804
• SMILES: C1(=O)[C@@H]([C@H](C([C@H](O1)CO)O)O)O
• Canonical SMILES: OC[C@H]1OC(=O)[C@@H]([C@H](C1O)O)O
• InChI: InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3?,4+,5-/m1/s1
• InChIKey: PHOQVHQSTUBQQK-GTRNTEOOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
• IUPAC Traditional name: (3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
• Synonyms: (3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-one

Database IDs

• PubChem SID: 162107614
• PubChem CID: 16394567

CALCULATED PROPERTIES

• Acid pKa: 11.618472
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.7452736
• LogD (pH = 7.4): -2.7452993
• Log P: -2.745273
• Molar Refractivity: 34.7788 cm^3
• Polarizability: 14.633189 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true