(3aR,8aR,9aR)-3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-5,8a-dimethyl-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 194126
• Molecular Formular: C25H33ClN2O2
• Molecular Mass: 428.99472
• Monoisotopic Mass: 428.22305599
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1=C(CCC[C@@]1(C2)C)C)CN1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1cccc(c1)Cl)CC1=C(C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C25H33ClN2O2/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/h3,6-7,13,20-21,23H,4-5,8-12,14-16H2,1-2H3/t20-,21?,23-,25-/m1/s1
• InChIKey: FEXOVCYMJHGVSI-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,4H,6H,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,4H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164250036
• PubChem CID: 16398246

CALCULATED PROPERTIES

• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2480335
• LogD (pH = 7.4): 4.022168
• Log P: 4.884989
• Molar Refractivity: 122.0548 cm^3
• Polarizability: 47.45508 Å^3

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds