(5R)-5-[(1S)-1,2-dihydroxyethyl]-4-ethoxy-3-hydroxy-2,5-dihydrofuran-2-one

• ChemBase ID: 795842
• Molecular Formular: C8H12O6
• Molecular Mass: 204.17728
• Monoisotopic Mass: 204.0633881
• SMILES: O1C(=O)C(=C([C@H]1[C@H](CO)O)OCC)O
• Canonical SMILES: CCOC1=C(O)C(=O)O[C@@H]1[C@H](CO)O
• InChI: InChI=1S/C8H12O6/c1-2-13-7-5(11)8(12)14-6(7)4(10)3-9/h4,6,9-11H,2-3H2,1H3/t4-,6+/m0/s1
• InChIKey: ZGSCRDSBTNQPMS-UJURSFKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-ethoxy-3-hydroxy-2,5-dihydrofuran-2-one
• IUPAC Traditional name: (5R)-5-[(1S)-1,2-dihydroxyethyl]-4-ethoxy-3-hydroxy-5H-furan-2-one
• Synonyms: (R)-5-((S)-1,2-Dihydroxyethyl)-4-ethoxy-3-hydroxyfuran-2(5H)-one

Database IDs

• CAS Number: 86404-04-8

CALCULATED PROPERTIES

• Acid pKa: 8.186103
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4448171
• LogD (pH = 7.4): -1.5097224
• Log P: -1.4439235
• Molar Refractivity: 46.5319 cm^3
• Polarizability: 18.036913 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%