(1S,9aS)-octahydro-1H-quinolizin-1-ylmethyl 2-oxo-2H-chromene-3-carboxylate

• ChemBase ID: 188987
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)OC[C@@H]1[C@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1cc2ccccc2oc1=O)OC[C@H]1CCCN2[C@H]1CCCC2
• InChI: InChI=1S/C20H23NO4/c22-19(16-12-14-6-1-2-9-18(14)25-20(16)23)24-13-15-7-5-11-21-10-4-3-8-17(15)21/h1-2,6,9,12,15,17H,3-5,7-8,10-11,13H2/t15-,17+/m1/s1
• InChIKey: RSECRXHUBSWNPG-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9aS)-octahydro-1H-quinolizin-1-ylmethyl 2-oxo-2H-chromene-3-carboxylate
• IUPAC Traditional name: (1S,9aS)-octahydro-1H-quinolizin-1-ylmethyl 2-oxochromene-3-carboxylate

Database IDs

• PubChem SID: 164244897
• PubChem CID: 6921240

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.13308913
• LogD (pH = 7.4): 1.3015237
• Log P: 3.188927
• Molar Refractivity: 94.3745 cm^3
• Polarizability: 36.791306 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