(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2,4,5-trimethylbenzoate

• ChemBase ID: 189884
• Molecular Formular: C20H29NO2
• Molecular Mass: 315.44976
• Monoisotopic Mass: 315.21982917
• SMILES: c1(C(=O)OC[C@H]2[C@@H]3N(CCC2)CCCC3)cc(c(cc1C)C)C
• Canonical SMILES: O=C(c1cc(C)c(cc1C)C)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H29NO2/c1-14-11-16(3)18(12-15(14)2)20(22)23-13-17-7-6-10-21-9-5-4-8-19(17)21/h11-12,17,19H,4-10,13H2,1-3H3/t17-,19+/m0/s1
• InChIKey: OGQXSBVMESXCLJ-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2,4,5-trimethylbenzoate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2,4,5-trimethylbenzoate

Database IDs

• PubChem SID: 164245794
• PubChem CID: 11874092

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6365783
• LogD (pH = 7.4): 3.0757904
• Log P: 4.956084
• Molar Refractivity: 95.1894 cm^3
• Polarizability: 36.69222 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds