(1R,9aR)-1-{[(3R)-2-(2-methoxyphenyl)-5-oxooxolane-3-carbonyloxy]methyl}-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase ID: 208767
• Molecular Formular: C23H32INO5
• Molecular Mass: 529.40835
• Monoisotopic Mass: 529.13252113
• SMILES: C1([C@H](C(=O)OC[C@H]2[C@@H]3[N+](CCC2)(C)CCCC3)CC(=O)O1)c1c(OC)cccc1.[I-]
• Canonical SMILES: COc1ccccc1C1OC(=O)C[C@H]1C(=O)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C23H32NO5.HI/c1-24-12-6-5-10-19(24)16(8-7-13-24)15-28-23(26)18-14-21(25)29-22(18)17-9-3-4-11-20(17)27-2;/h3-4,9,11,16,18-19,22H,5-8,10,12-15H2,1-2H3;1H/q+1;/p-1/t16-,18+,19+,22?,24?;/m0./s1
• InChIKey: QGKHBHXBHFIYRN-MWKSNCBDSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-{[(3R)-2-(2-methoxyphenyl)-5-oxooxolane-3-carbonyloxy]methyl}-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC Traditional name: (1R,9aR)-1-{[(3R)-2-(2-methoxyphenyl)-5-oxooxolane-3-carbonyloxy]methyl}-5-methyl-octahydro-1H-quinolizin-5-ium iodide

Database IDs

• PubChem SID: 164264677
• PubChem CID: 52994064

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4225736
• LogD (pH = 7.4): -1.4225736
• Log P: -1.4225736
• Molar Refractivity: 119.8052 cm^3
• Polarizability: 43.128674 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Rare Derivatives of Natural Compounds