3-oxo-3H-spiro[2-benzofuran-1,1'-cyclohexane]-4'-carboxylic acid

• ChemBase ID: 799452
• Molecular Formular: C14H14O4
• Molecular Mass: 246.25856
• Monoisotopic Mass: 246.08920893
• SMILES: C12(CC[C@H](CC1)C(=O)O)OC(=O)c1ccccc21
• Canonical SMILES: OC(=O)[C@@H]1CCC2(CC1)OC(=O)c1c2cccc1
• InChI: InChI=1S/C14H14O4/c15-12(16)9-5-7-14(8-6-9)11-4-2-1-3-10(11)13(17)18-14/h1-4,9H,5-8H2,(H,15,16)/t9-,14?
• InChIKey: CDDYQAWKPYEZMD-VIFVVZJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3H-spiro[2-benzofuran-1,1'-cyclohexane]-4'-carboxylic acid
• IUPAC Traditional name: 3-oxospiro[2-benzofuran-1,1'-cyclohexane]-4'-carboxylic acid
• Synonyms: trans-3'-Oxo-spiro[cyclohexane-1,1'(3'H)-isobenzofuran]-4-carboxylic acid

Database IDs

• CAS Number: 328233-08-5

CALCULATED PROPERTIES

• Acid pKa: 3.8655946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8348606
• LogD (pH = 7.4): -0.75729245
• Log P: 2.473734
• Molar Refractivity: 63.7816 cm^3
• Polarizability: 24.878624 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%