(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3,4,5-triethoxybenzoate

• ChemBase ID: 190104
• Molecular Formular: C23H35NO5
• Molecular Mass: 405.5277
• Monoisotopic Mass: 405.25152323
• SMILES: c1(c(cc(C(=O)OC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1OCC)OCC)OCC
• Canonical SMILES: CCOc1cc(cc(c1OCC)OCC)C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H35NO5/c1-4-26-20-14-18(15-21(27-5-2)22(20)28-6-3)23(25)29-16-17-10-9-13-24-12-8-7-11-19(17)24/h14-15,17,19H,4-13,16H2,1-3H3/t17-,19+/m0/s1
• InChIKey: XHARXYQBNGIUEY-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3,4,5-triethoxybenzoate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3,4,5-triethoxybenzoate

Database IDs

• PubChem SID: 164246014
• PubChem CID: 11874113

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6954354
• LogD (pH = 7.4): 2.1377375
• Log P: 4.01323
• Molar Refractivity: 113.7012 cm^3
• Polarizability: 44.475636 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds