8-oxo-6-oxabicyclo[3.2.1]octane-3-carboxylic acid

• ChemBase ID: 235027
• Molecular Formular: C8H10O4
• Molecular Mass: 170.1626
• Monoisotopic Mass: 170.0579088
• SMILES: C12C(=O)C(OC2)CC(C(=O)O)C1
• Canonical SMILES: OC(=O)C1CC2OCC(C1)C2=O
• InChI: InChI=1S/C8H10O4/c9-7-5-1-4(8(10)11)2-6(7)12-3-5/h4-6H,1-3H2,(H,10,11)
• InChIKey: SPZGSNMAJIJKKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxo-6-oxabicyclo[3.2.1]octane-3-carboxylic acid
• IUPAC Traditional name: 8-oxo-6-oxabicyclo[3.2.1]octane-3-carboxylic acid
• Synonyms: 8-oxo-6-oxabicyclo[3.2.1]octane-3-carboxylic acid

Database IDs

• MDL Number: MFCD22196367
• PubChem SID: 164290937
• PubChem CID: 71755415

CALCULATED PROPERTIES

• Acid pKa: 4.005453
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2404553
• LogD (pH = 7.4): -2.892142
• Log P: 0.26379156
• Molar Refractivity: 38.8186 cm^3
• Polarizability: 15.428952 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.92

Product Information

• Purity: 95%