4-methyloxane-3,4-diol

• ChemBase ID: 118945
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: C1(C(O)COCC1)(O)C
• Canonical SMILES: OC1COCCC1(C)O
• InChI: InChI=1S/C6H12O3/c1-6(8)2-3-9-4-5(6)7/h5,7-8H,2-4H2,1H3
• InChIKey: UGXBCUFVNCOZTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyloxane-3,4-diol
• IUPAC Traditional name: 4-methyloxane-3,4-diol
• Synonyms: 4-methyltetrahydro-2H-pyran-3,4-diol

Database IDs

• PubChem SID: 162107760
• PubChem CID: 3614324

CALCULATED PROPERTIES

• Acid pKa: 13.159076
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.96710896
• LogD (pH = 7.4): -0.96710974
• Log P: -0.96710896
• Molar Refractivity: 32.4721 cm^3
• Polarizability: 13.042427 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

InterBioScreen - BB_NC-0062

racemic