(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid

• ChemBase ID: 126848
• Molecular Formular: C6H10O7
• Molecular Mass: 194.1394
• Monoisotopic Mass: 194.04265266
• SMILES: O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O
• Canonical SMILES: O=C[C@@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O)O
• InChI: InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1
• InChIKey: IAJILQKETJEXLJ-RSJOWCBRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
• IUPAC Traditional name: aldehydo-D-galacturonic acid
• Synonyms: D-Galacturonic acid

Database IDs

• CAS Number: 685-73-4
• EC Number: 211-682-6
• PubChem SID: 162221175
• PubChem CID: 84740
• CHEBI ID: 47962
• Chemspider ID: 76444
• Wikipedia Title: D-Galacturonic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.2378874
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -5.489714
• LogD (pH = 7.4): -6.686637
• Log P: -3.248086
• Molar Refractivity: 37.213 cm^3
• Polarizability: 15.302765 Å^3
• Polar Surface Area: 135.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true