ethyl 1-{[(3aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-dodecahydronaphtho[2,3-b]furan-3-yl]methyl}piperidine-4-carboxylate

• ChemBase ID: 188335
• Molecular Formular: C23H35NO4
• Molecular Mass: 389.5283
• Monoisotopic Mass: 389.25660861
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1CC1C(=C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C23H35NO4/c1-4-27-21(25)16-7-10-24(11-8-16)14-18-17-12-19-15(2)6-5-9-23(19,3)13-20(17)28-22(18)26/h16-20H,2,4-14H2,1,3H3/t17-,18?,19?,20-,23-/m1/s1
• InChIKey: DMLONNLDGVEKRB-GGPJSNFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{[(3aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-dodecahydronaphtho[2,3-b]furan-3-yl]methyl}piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-{[(3aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-octahydro-3H-naphtho[2,3-b]furan-3-yl]methyl}piperidine-4-carboxylate

Database IDs

• PubChem SID: 164244245
• PubChem CID: 16397051

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.24196339
• LogD (pH = 7.4): 1.9652946
• Log P: 3.2201087
• Molar Refractivity: 107.7951 cm^3
• Polarizability: 42.993023 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