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

• ChemBase ID: 189931
• Molecular Formular: C11H16O4
• Molecular Mass: 212.24234
• Monoisotopic Mass: 212.10485899
• SMILES: C1(=O)O[C@]2(C[C@@H]1C(C(=O)O)CC2)C(C)C
• Canonical SMILES: O=C1O[C@]2(C[C@@H]1C(CC2)C(=O)O)C(C)C
• InChI: InChI=1S/C11H16O4/c1-6(2)11-4-3-7(9(12)13)8(5-11)10(14)15-11/h6-8H,3-5H2,1-2H3,(H,12,13)/t7?,8-,11-/m1/s1
• InChIKey: IXNJPLJCFRKZMH-XLQYWTITSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245841
• PubChem CID: 71753132

CALCULATED PROPERTIES

• Acid pKa: 4.3066034
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3403603
• LogD (pH = 7.4): -1.3994505
• Log P: 1.5587255
• Molar Refractivity: 51.8969 cm^3
• Polarizability: 20.8864 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds