(2S)-1,5,5-trimethylbicyclo[2.2.1]heptan-2-yl 4-hydroxy-3-methoxybenzoate

• ChemBase ID: 185851
• Molecular Formular: C18H24O4
• Molecular Mass: 304.38076
• Monoisotopic Mass: 304.16745925
• SMILES: C12([C@@H](OC(=O)c3cc(c(cc3)O)OC)CC(C(C1)(C)C)C2)C
• Canonical SMILES: COc1cc(ccc1O)C(=O)O[C@H]1CC2CC1(C)CC2(C)C
• InChI: InChI=1S/C18H24O4/c1-17(2)10-18(3)9-12(17)8-15(18)22-16(20)11-5-6-13(19)14(7-11)21-4/h5-7,12,15,19H,8-10H2,1-4H3/t12?,15-,18?/m0/s1
• InChIKey: UYRQNTGJUQGOJG-KVIBHRHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1,5,5-trimethylbicyclo[2.2.1]heptan-2-yl 4-hydroxy-3-methoxybenzoate
• IUPAC Traditional name: (2S)-1,5,5-trimethylbicyclo[2.2.1]heptan-2-yl 4-hydroxy-3-methoxybenzoate

Database IDs

• PubChem SID: 164241761
• PubChem CID: 16396394

CALCULATED PROPERTIES

• Acid pKa: 8.9904585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0233817
• LogD (pH = 7.4): 4.0125957
• Log P: 4.023521
• Molar Refractivity: 83.5804 cm^3
• Polarizability: 32.991024 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds