(3R,4S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-one

• ChemBase ID: 119254
• Molecular Formular: C6H10O6
• Molecular Mass: 178.14
• Monoisotopic Mass: 178.04773804
• SMILES: O1C(=O)[C@@H]([C@@H]([C@@H]1C(O)CO)O)O
• Canonical SMILES: OCC([C@@H]1OC(=O)[C@@H]([C@@H]1O)O)O
• InChI: InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2?,3-,4+,5-/m0/s1
• InChIKey: SXZYCXMUPBBULW-MMJIIOHLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-one
• IUPAC Traditional name: (3R,4S,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-one
• Synonyms: (3R,4S,5S)-5-((S)-1,2-dihydroxyethyl)-3,4-dihydroxydihydrofuran-2(3H)-one

Database IDs

• PubChem SID: 162107459
• PubChem CID: 9794028

CALCULATED PROPERTIES

• Acid pKa: 11.62354
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.7452736
• LogD (pH = 7.4): -2.745299
• Log P: -2.745273
• Molar Refractivity: 34.7788 cm^3
• Polarizability: 14.633189 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true