5-(1,2-dihydroxyethyl)-3,4-dihydroxy-2,5-dihydrofuran-2-one

• ChemBase ID: 251171
• Molecular Formular: C6H8O6
• Molecular Mass: 176.12412
• Monoisotopic Mass: 176.03208798
• SMILES: C1(=C(C(OC1=O)C(O)CO)O)O
• Canonical SMILES: OCC(C1OC(=O)C(=C1O)O)O
• InChI: InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2
• InChIKey: CIWBSHSKHKDKBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,2-dihydroxyethyl)-3,4-dihydroxy-2,5-dihydrofuran-2-one
• IUPAC Traditional name: C-level
• Synonyms: 5-(1,2-dihydroxyethyl)-3,4-dihydroxyfuran-2(5H)-one

Database IDs

• CAS Number: 62624-30-0
• MDL Number: MFCD00066707
• PubChem SID: 164307081
• PubChem CID: 54676860

CALCULATED PROPERTIES

• Acid pKa: 4.3599176
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.082243
• LogD (pH = 7.4): -4.8322015
• Log P: -1.9135588
• Molar Refractivity: 37.0321 cm^3
• Polarizability: 14.376429 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): -1.76

Product Information

• Purity: 95%