1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 4-(acetyloxy)-3-methoxybenzoate

• ChemBase ID: 183052
• Molecular Formular: C20H26O5
• Molecular Mass: 346.41744
• Monoisotopic Mass: 346.17802393
• SMILES: C12(C(C(CC1OC(=O)c1cc(c(OC(=O)C)cc1)OC)CC2)(C)C)C
• Canonical SMILES: COc1cc(ccc1OC(=O)C)C(=O)OC1CC2C(C1(C)CC2)(C)C
• InChI: InChI=1S/C20H26O5/c1-12(21)24-15-7-6-13(10-16(15)23-5)18(22)25-17-11-14-8-9-20(17,4)19(14,2)3/h6-7,10,14,17H,8-9,11H2,1-5H3
• InChIKey: KUGMSYFFXZDRGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 4-(acetyloxy)-3-methoxybenzoate
• IUPAC Traditional name: 1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 4-(acetyloxy)-3-methoxybenzoate

Database IDs

• PubChem SID: 164238962
• PubChem CID: 3769650

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9343474
• LogD (pH = 7.4): 3.9343474
• Log P: 3.9343474
• Molar Refractivity: 92.7319 cm^3
• Polarizability: 36.8247 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds