5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxylic acid

• ChemBase ID: 193104
• Molecular Formular: C11H14O5
• Molecular Mass: 226.22586
• Monoisotopic Mass: 226.08412355
• SMILES: C12(C(C(C(=O)OC1=O)(CC2)C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)C12CCC(C2(C)C)(C(=O)OC1=O)C
• InChI: InChI=1S/C11H14O5/c1-9(2)10(3)4-5-11(9,6(12)13)8(15)16-7(10)14/h4-5H2,1-3H3,(H,12,13)
• InChIKey: NTHKEGKZDDYTEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxylic acid
• IUPAC Traditional name: 5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxylic acid

Database IDs

• PubChem SID: 164249014
• PubChem CID: 2770821

CALCULATED PROPERTIES

• Acid pKa: 3.8440163
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.033595975
• LogD (pH = 7.4): -1.5483222
• Log P: 1.6932918
• Molar Refractivity: 52.0223 cm^3
• Polarizability: 21.033813 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds