(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 6,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate

• ChemBase ID: 187460
• Molecular Formular: C21H29NO4
• Molecular Mass: 359.45926
• Monoisotopic Mass: 359.20965841
• SMILES: c12c(coc1CC(CC2=O)(C)C)C(=O)OC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1coc2c1C(=O)CC(C2)(C)C)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H29NO4/c1-21(2)10-17(23)19-15(13-25-18(19)11-21)20(24)26-12-14-6-5-9-22-8-4-3-7-16(14)22/h13-14,16H,3-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: AOSJXLNQRXKINT-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 6,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 6,6-dimethyl-4-oxo-5,7-dihydro-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164243370
• PubChem CID: 11873542

CALCULATED PROPERTIES

• Acid pKa: 16.074259
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1079547
• LogD (pH = 7.4): 1.7718405
• Log P: 3.2151039
• Molar Refractivity: 99.9031 cm^3
• Polarizability: 38.64966 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds