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

• ChemBase ID: 189082
• Molecular Formular: C19H27NO4
• Molecular Mass: 333.42198
• Monoisotopic Mass: 333.19400835
• SMILES: N12[C@@H]([C@H](COC(=O)c3cc(c(cc3)OC)OC)CCC1)CCCC2
• Canonical SMILES: COc1cc(ccc1OC)C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H27NO4/c1-22-17-9-8-14(12-18(17)23-2)19(21)24-13-15-6-5-11-20-10-4-3-7-16(15)20/h8-9,12,15-16H,3-7,10-11,13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: XOWYEHSBYWUGHB-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244992
• PubChem CID: 11873943

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.21790484
• LogD (pH = 7.4): 1.2233402
• Log P: 3.100477
• Molar Refractivity: 92.9922 cm^3
• Polarizability: 36.429684 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