(3aR,8aR,9aR)-3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-5,8a-dimethyl-2H,3H,3aH,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 194488
• Molecular Formular: C25H31ClN2O2
• Molecular Mass: 426.97884
• Monoisotopic Mass: 426.20740592
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC=C1C)C)CN1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1cccc(c1)Cl)C=C1[C@](C2)(C)CCC=C1C
• InChI: InChI=1S/C25H31ClN2O2/c1-17-5-4-8-25(2)15-23-20(14-22(17)25)21(24(29)30-23)16-27-9-11-28(12-10-27)19-7-3-6-18(26)13-19/h3,5-7,13-14,20-21,23H,4,8-12,15-16H2,1-2H3/t20-,21?,23-,25-/m1/s1
• InChIKey: FDNWYOKGMVYWCS-ZTHJLXDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-5,8a-dimethyl-2H,3H,3aH,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-5,8a-dimethyl-3H,3aH,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164250398
• PubChem CID: 16398326

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8858538
• LogD (pH = 7.4): 3.6599886
• Log P: 4.5230675
• Molar Refractivity: 123.1714 cm^3
• Polarizability: 47.21379 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