(1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid

• ChemBase ID: 90170
• Molecular Formular: C10H14O4
• Molecular Mass: 198.21576
• Monoisotopic Mass: 198.08920893
• SMILES: O1C(=O)C2(C)C([C@@]1(CC2)C(=O)O)(C)C
• Canonical SMILES: OC(=O)[C@@]12CCC(C2(C)C)(C(=O)O1)C
• InChI: InChI=1S/C10H14O4/c1-8(2)9(3)4-5-10(8,6(11)12)14-7(9)13/h4-5H2,1-3H3,(H,11,12)/t9?,10-/m1/s1
• InChIKey: KPWKPGFLZGMMFX-QVDQXJPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
• IUPAC Traditional name: (1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
• Synonyms: (1S)-3-Oxo-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid; (-)-Camphanic acid

Database IDs

• CAS Number: 13429-83-9
• MDL Number: MFCD00044948
• PubChem SID: 162077010
• PubChem CID: 12302326

CALCULATED PROPERTIES

• Acid pKa: 3.7547987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.017402854
• LogD (pH = 7.4): -1.5541
• Log P: 1.7284589
• Molar Refractivity: 46.9173 cm^3
• Polarizability: 19.06304 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201-205°C