6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-one

• ChemBase ID: 181762
• Molecular Formular: C8H12O5
• Molecular Mass: 188.17788
• Monoisotopic Mass: 188.06847348
• SMILES: C12C(OC(O2)(C)C)C(OC1=O)CO
• Canonical SMILES: OCC1OC(=O)C2C1OC(O2)(C)C
• InChI: InChI=1S/C8H12O5/c1-8(2)12-5-4(3-9)11-7(10)6(5)13-8/h4-6,9H,3H2,1-2H3
• InChIKey: NHHKFJCWLPPNCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-one
• IUPAC Traditional name: 6-(hydroxymethyl)-2,2-dimethyl-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

Database IDs

• PubChem SID: 164237672
• PubChem CID: 500172

CALCULATED PROPERTIES

• Acid pKa: 14.5634775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.41251364
• LogD (pH = 7.4): -0.41251364
• Log P: -0.4125136
• Molar Refractivity: 41.0233 cm^3
• Polarizability: 16.957924 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds