ethyl 1-{[(3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-2H,3H,3aH,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-3-yl]methyl}piperidine-3-carboxylate

• ChemBase ID: 194593
• Molecular Formular: C23H33NO4
• Molecular Mass: 387.51242
• Monoisotopic Mass: 387.24095854
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC=C1C)C)CN1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)CC1C(=O)O[C@H]2[C@@H]1C=C1C(=CCC[C@@]1(C2)C)C
• InChI: InChI=1S/C23H33NO4/c1-4-27-21(25)16-8-6-10-24(13-16)14-18-17-11-19-15(2)7-5-9-23(19,3)12-20(17)28-22(18)26/h7,11,16-18,20H,4-6,8-10,12-14H2,1-3H3/t16?,17-,18?,20-,23-/m1/s1
• InChIKey: COBANFXUQLODDA-HEPNJAGDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{[(3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-2H,3H,3aH,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-3-yl]methyl}piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-{[(3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3H,3aH,7H,8H,9H,9aH-naphtho[2,3-b]furan-3-yl]methyl}piperidine-3-carboxylate

Database IDs

• PubChem SID: 164250503
• PubChem CID: 16398343

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.30990154
• LogD (pH = 7.4): 1.2624366
• Log P: 2.912503
• Molar Refractivity: 109.5636 cm^3
• Polarizability: 42.750298 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds