(1R,5R)-3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylic acid

• ChemBase ID: 190058
• Molecular Formular: C10H14O4
• Molecular Mass: 198.21576
• Monoisotopic Mass: 198.08920893
• SMILES: C1(=O)[C@@H]2C(C(C[C@@](O1)(C2)C)C)C(=O)O
• Canonical SMILES: O=C1O[C@]2(C[C@H]1C(C(=O)O)C(C2)C)C
• InChI: InChI=1S/C10H14O4/c1-5-3-10(2)4-6(9(13)14-10)7(5)8(11)12/h5-7H,3-4H2,1-2H3,(H,11,12)/t5?,6?,7?,10-/m1/s1
• InChIKey: BTIKJPRUQUGBSU-WNFCRHOISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylic acid
• IUPAC Traditional name: (1R,5R)-3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylic acid

Database IDs

• PubChem SID: 164245968
• PubChem CID: 16397425

CALCULATED PROPERTIES

• Acid pKa: 4.2145786
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.34664854
• LogD (pH = 7.4): -2.0652347
• Log P: 0.9582494
• Molar Refractivity: 47.4499 cm^3
• Polarizability: 19.06304 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds