2-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyacetaldehyde

• ChemBase ID: 102463
• Molecular Formular: C6H8O6
• Molecular Mass: 176.12412
• Monoisotopic Mass: 176.03208798
• SMILES: OC(C=O)C1OC(=O)C(O)C1O
• Canonical SMILES: O=CC(C1OC(=O)C(C1O)O)O
• InChI: InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H
• InChIKey: UYUXSRADSPPKRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyacetaldehyde
• IUPAC Traditional name: D-glucuronic acid, γ-lactone
• Synonyms: D-Glucuronic acid lactone; D-(+)-Glucurono-6,3-lactone; D-Glucurone; D-Glucurono-6,3-lactone; GLUCURONOLACTONE

Database IDs

• CAS Number: 32449-92-6
• EC Number: 251-053-3
• PubChem SID: 162090193
• PubChem CID: 219402

CALCULATED PROPERTIES

• Acid pKa: 11.332507
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.5836155
• LogD (pH = 7.4): -2.5836656
• Log P: -2.5836148
• Molar Refractivity: 33.7208 cm^3
• Polarizability: 14.112011 Å^3
• Polar Surface Area: 104.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-178°C
• Density: 1.76 g/ml @ 30°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: LZ8930000

DETAILS

MP Biomedicals - 02101788

Commercial Grade
Crystalline