(3S)-(2,2,5,5-2H4)oxolan-3-ol

• ChemBase ID: 171356
• Molecular Formular: C4H8O2
• Molecular Mass: 88.10512
• Monoisotopic Mass: 88.0524295
• SMILES: C1C[C@@H](CO1)O
• Canonical SMILES: O[C@@H]1COCC1
• InChI: InChI=1S/C4H8O2/c5-4-1-2-6-3-4/h4-5H,1-3H2/t4-/m0/s1
• InChIKey: XDPCNPCKDGQBAN-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-(2,2,5,5-^2H₄)oxolan-3-ol
• IUPAC Traditional name: (3S)-(2,2,5,5-^2H₄)oxolan-3-ol
• Synonyms: 3S-Hydroxytetrahydrofuran-d4; (S)-Tetrahydro-3-furanol-d4; (+)-3-Hydroxytetrahydrofuran-d4; (S)-(+)-3-Hydroxytetrahydrofuran-d4

Database IDs

• CAS Number: 1217718-57-4
• PubChem SID: 164227266
• PubChem CID: 45039533

CALCULATED PROPERTIES

• Acid pKa: 14.39322
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6173507
• LogD (pH = 7.4): -0.61735076
• Log P: -0.6173507
• Molar Refractivity: 21.8714 cm^3
• Polarizability: 8.717666 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Colourless Liquid