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

• ChemBase ID: 305922
• Molecular Formular: C5H8O4
• Molecular Mass: 132.11462
• Monoisotopic Mass: 132.04225874
• SMILES: C1[C@H]([C@@](C(=O)O1)(C)O)O
• Canonical SMILES: C[C@@]1(O)[C@H](O)COC1=O
• InChI: InChI=1S/C5H8O4/c1-5(8)3(6)2-9-4(5)7/h3,6,8H,2H2,1H3/t3-,5-/m1/s1
• InChIKey: OHTGZAWPVDWARE-NQXXGFSBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3,4-dihydroxy-3-methyloxolan-2-one
• IUPAC Traditional name: (3R,4R)-3,4-dihydroxy-3-methyloxolan-2-one
• Synonyms: 2-C-Methyl-D-erythrono-1,4-lactone

Database IDs

• CAS Number: 18465-71-9

CALCULATED PROPERTIES

• Acid pKa: 11.572919
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0518378
• LogD (pH = 7.4): -1.0518665
• Log P: -1.0518374
• Molar Refractivity: 27.5671 cm^3
• Polarizability: 11.39605 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil