(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate

• ChemBase ID: 191579
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: c1(c(oc(=O)cc1C)C)C(=O)OC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=c1cc(C)c(c(o1)C)C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H25NO4/c1-12-10-16(20)23-13(2)17(12)18(21)22-11-14-6-5-9-19-8-4-3-7-15(14)19/h10,14-15H,3-9,11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: CLHLJVPRRDQZCP-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2,4-dimethyl-6-oxopyran-3-carboxylate

Database IDs

• PubChem SID: 164247489
• PubChem CID: 11874234

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8771815
• LogD (pH = 7.4): 0.55743134
• Log P: 2.4448345
• Molar Refractivity: 88.9474 cm^3
• Polarizability: 34.27959 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds