(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate

• ChemBase ID: 190475
• Molecular Formular: C22H29NO2
• Molecular Mass: 339.47116
• Monoisotopic Mass: 339.21982917
• SMILES: N12[C@@H]([C@H](COC(=O)/C=C(/C=C/c3ccccc3)\C)CCC1)CCCC2
• Canonical SMILES: O=C(/C=C(/C=C/c1ccccc1)\C)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H29NO2/c1-18(12-13-19-8-3-2-4-9-19)16-22(24)25-17-20-10-7-15-23-14-6-5-11-21(20)23/h2-4,8-9,12-13,16,20-21H,5-7,10-11,14-15,17H2,1H3/b13-12+,18-16+/t20-,21+/m0/s1
• InChIKey: LFSIDNBLRSULJS-JHQOVHHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl (2E,4E)-3-methyl-5-phenylpenta-2,4-dienoate

Database IDs

• PubChem SID: 164246385
• PubChem CID: 16397535

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4029714
• LogD (pH = 7.4): 2.8375843
• Log P: 4.7249875
• Molar Refractivity: 104.4121 cm^3
• Polarizability: 40.247814 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Cis/Trans & Rotamers
• Classification: Derivatives & analogs of Natural Compounds