(3aR,8aR,9aR)-3-{[4-(4-chlorophenyl)piperazin-1-yl]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 191263
• Molecular Formular: C25H33ClN2O2
• Molecular Mass: 428.99472
• Monoisotopic Mass: 428.22305599
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN1CCN(c2ccc(cc2)Cl)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ccc(cc1)Cl)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C25H33ClN2O2/c1-17-4-3-9-25(2)15-23-20(14-22(17)25)21(24(29)30-23)16-27-10-12-28(13-11-27)19-7-5-18(26)6-8-19/h5-8,20-23H,1,3-4,9-16H2,2H3/t20-,21?,22?,23-,25-/m1/s1
• InChIKey: ZXKJZOJZCOHWGC-SSHIOZSPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247173
• PubChem CID: 16397633

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.358982
• LogD (pH = 7.4): 4.1330795
• Log P: 4.9865804
• Molar Refractivity: 121.2489 cm^3
• Polarizability: 47.442883 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds