ethyl 4-{[(3aS,4aR,9aR)-4-hydroxy-4a,5-dimethyl-2-oxo-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-3-yl]methyl}piperazine-1-carboxylate

• ChemBase ID: 200794
• Molecular Formular: C22H34N2O5
• Molecular Mass: 406.51576
• Monoisotopic Mass: 406.2467722
• SMILES: C1([C@H]2C([C@]3(C(=CCCC3C)C[C@H]2OC1=O)C)O)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C22H34N2O5/c1-4-28-21(27)24-10-8-23(9-11-24)13-16-18-17(29-20(16)26)12-15-7-5-6-14(2)22(15,3)19(18)25/h7,14,16-19,25H,4-6,8-13H2,1-3H3/t14?,16?,17-,18-,19?,22-/m1/s1
• InChIKey: PGYFRFCVPWSCKX-RSYLRGCVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(3aS,4aR,9aR)-4-hydroxy-4a,5-dimethyl-2-oxo-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-3-yl]methyl}piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{[(3aS,4aR,9aR)-4-hydroxy-4a,5-dimethyl-2-oxo-3H,3aH,4H,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-3-yl]methyl}piperazine-1-carboxylate

Database IDs

• PubChem SID: 164256704
• PubChem CID: 16399715

CALCULATED PROPERTIES

• Acid pKa: 14.307273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.076193996
• LogD (pH = 7.4): 1.3382406
• Log P: 1.447221
• Molar Refractivity: 109.0782 cm^3
• Polarizability: 42.939426 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds