(1R,9aR)-1-[(4,6-dimethyl-2-oxo-2H-pyran-5-carbonyloxy)methyl]-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase ID: 188325
• Molecular Formular: C19H28INO4
• Molecular Mass: 461.33439
• Monoisotopic Mass: 461.10630638
• SMILES: c1(c(oc(=O)cc1C)C)C(=O)OC[C@H]1[C@@H]2[N+](CCC1)(C)CCCC2.[I-]
• Canonical SMILES: O=c1cc(C)c(c(o1)C)C(=O)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C19H28NO4.HI/c1-13-11-17(21)24-14(2)18(13)19(22)23-12-15-7-6-10-20(3)9-5-4-8-16(15)20;/h11,15-16H,4-10,12H2,1-3H3;1H/q+1;/p-1/t15-,16+,20?;/m0./s1
• InChIKey: LRDHCYRBKKSZER-GMURKARXSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-[(4,6-dimethyl-2-oxo-2H-pyran-5-carbonyloxy)methyl]-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC Traditional name: (1R,9aR)-1-[(2,4-dimethyl-6-oxopyran-3-carbonyloxy)methyl]-5-methyl-octahydro-1H-quinolizin-5-ium iodide

Database IDs

• PubChem SID: 164244235
• PubChem CID: 44659330

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.7175021
• LogD (pH = 7.4): -1.7175021
• Log P: -1.7175021
• Molar Refractivity: 104.861 cm^3
• Polarizability: 36.05912 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Derivatives & analogs of Natural Compounds