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

• ChemBase ID: 203281
• Molecular Formular: C22H34N2O4
• Molecular Mass: 390.51636
• Monoisotopic Mass: 390.25185758
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1C[C@H]1C(=C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C22H34N2O4/c1-4-27-21(26)24-10-8-23(9-11-24)14-17-16-12-18-15(2)6-5-7-22(18,3)13-19(16)28-20(17)25/h16-19H,2,4-14H2,1,3H3/t16-,17?,18+,19-,22-/m1/s1
• InChIKey: VLIDGLKYDMEAAQ-ALJCFLIJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259191
• PubChem CID: 16400648

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9444771
• LogD (pH = 7.4): 2.4620714
• Log P: 2.694409
• Molar Refractivity: 106.589 cm^3
• Polarizability: 42.29695 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds