2-[({1,5,5-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)carbonyl]benzoic acid

• ChemBase ID: 119665
• Molecular Formular: C18H22O4
• Molecular Mass: 302.36488
• Monoisotopic Mass: 302.15180918
• SMILES: C12(C(OC(=O)c3c(C(=O)O)cccc3)CC(C(C1)(C)C)C2)C
• Canonical SMILES: O=C(c1ccccc1C(=O)O)OC1CC2CC1(C)CC2(C)C
• InChI: InChI=1S/C18H22O4/c1-17(2)10-18(3)9-11(17)8-14(18)22-16(21)13-7-5-4-6-12(13)15(19)20/h4-7,11,14H,8-10H2,1-3H3,(H,19,20)
• InChIKey: ZSKLSZZSGZABIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({1,5,5-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)carbonyl]benzoic acid
• IUPAC Traditional name: 2-[({1,5,5-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)carbonyl]benzoic acid
• Synonyms: 2-((((1S,2R,4S)-1,5,5-trimethylbicyclo[2.2.1]heptan-2-yl)oxy)carbonyl)benzoic acid

Database IDs

• PubChem SID: 162107720
• PubChem CID: 4835916

CALCULATED PROPERTIES

• Acid pKa: 3.083708
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7566261
• LogD (pH = 7.4): 0.6785704
• Log P: 4.1423407
• Molar Refractivity: 82.3925 cm^3
• Polarizability: 32.200214 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds