(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one

• ChemBase ID: 796274
• Molecular Formular: C6H10O5
• Molecular Mass: 162.1406
• Monoisotopic Mass: 162.05282342
• SMILES: O1C(=O)[C@]([C@@H]([C@H]1CO)O)(C)O
• Canonical SMILES: OC[C@H]1OC(=O)[C@]([C@@H]1O)(C)O
• InChI: InChI=1S/C6H10O5/c1-6(10)4(8)3(2-7)11-5(6)9/h3-4,7-8,10H,2H2,1H3/t3-,4-,6-/m1/s1
• InChIKey: WJBVKNHJSHYNHO-ZMIZWQJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
• IUPAC Traditional name: (3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
• Synonyms: (3R,4R,5R)-3,4-Dihydroxy-5-(hydroxyMethyl)-3-Methyldihydrofuran-2(3H)-one

Database IDs

• CAS Number: 492-30-8

CALCULATED PROPERTIES

• Acid pKa: 11.545025
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6821728
• LogD (pH = 7.4): -1.6822034
• Log P: -1.6821723
• Molar Refractivity: 33.5296 cm^3
• Polarizability: 13.910811 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%