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

• ChemBase ID: 190087
• Molecular Formular: C19H27NO4
• Molecular Mass: 333.42198
• Monoisotopic Mass: 333.19400835
• SMILES: N12[C@@H]([C@H](COC(=O)c3cc(cc(c3)OC)OC)CCC1)CCCC2
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H27NO4/c1-22-16-10-15(11-17(12-16)23-2)19(21)24-13-14-6-5-9-20-8-4-3-7-18(14)20/h10-12,14,18H,3-9,13H2,1-2H3/t14-,18+/m0/s1
• InChIKey: YPISTRWBQFGSPW-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245997
• PubChem CID: 11874111

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.21643229
• LogD (pH = 7.4): 1.2274541
• Log P: 3.100477
• Molar Refractivity: 92.9922 cm^3
• Polarizability: 36.428738 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds