1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl 2-hydroxybenzoate

• ChemBase ID: 110660
• Molecular Formular: C17H22O3
• Molecular Mass: 274.35478
• Monoisotopic Mass: 274.15689456
• SMILES: CC12CCC(C1)C(C)(C)C2OC(=O)c1ccccc1O
• Canonical SMILES: O=C(c1ccccc1O)OC1C2(C)CCC(C1(C)C)C2
• InChI: InChI=1S/C17H22O3/c1-16(2)11-8-9-17(3,10-11)15(16)20-14(19)12-6-4-5-7-13(12)18/h4-7,11,15,18H,8-10H2,1-3H3
• InChIKey: XQPZKMWBRDTOGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl 2-hydroxybenzoate
• IUPAC Traditional name: 1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl 2-hydroxybenzoate
• Synonyms: FENCHYL SALICYLATE

Database IDs

• CAS Number: 7462-24-0
• PubChem SID: 162095982
• PubChem CID: 111001

CALCULATED PROPERTIES

• Molar Refractivity: 76.9632 cm^3
• Polarizability: 30.46829 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.715724
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9870734
• LogD (pH = 7.4): 4.985022
• Log P: 4.9870996

DETAILS

MP Biomedicals - 05215856

MP Biomedicals Rare Chemical collection