(1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 4-hydroxybenzoate

• ChemBase ID: 305136
• Molecular Formular: C17H22O3
• Molecular Mass: 274.35478
• Monoisotopic Mass: 274.15689456
• SMILES: C1C[C@H]2C[C@@H]([C@]1(C)C2(C)C)OC(=O)c1ccc(cc1)O
• Canonical SMILES: O=C(c1ccc(cc1)O)O[C@H]1C[C@H]2C([C@]1(C)CC2)(C)C
• InChI: InChI=1S/C17H22O3/c1-16(2)12-8-9-17(16,3)14(10-12)20-15(19)11-4-6-13(18)7-5-11/h4-7,12,14,18H,8-10H2,1-3H3/t12-,14-,17+/m0/s1
• InChIKey: WZBMPPVYPMMRNT-RVSPLBMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 4-hydroxybenzoate
• IUPAC Traditional name: (1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 4-hydroxybenzoate
• Synonyms: Isotschimgin

Database IDs

• CAS Number: 62356-47-2

CALCULATED PROPERTIES

• Acid pKa: 8.496441
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1807575
• LogD (pH = 7.4): 4.147971
• Log P: 4.1811924
• Molar Refractivity: 77.1172 cm^3
• Polarizability: 30.465555 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder