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

• ChemBase ID: 188001
• Molecular Formular: C26H33ClN2O2
• Molecular Mass: 441.00542
• Monoisotopic Mass: 440.22305599
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC=C1C)C)CN1CCN(c2cc(ccc2C)Cl)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1cc(Cl)ccc1C)C=C1[C@](C2)(C)CCC=C1C
• InChI: InChI=1S/C26H33ClN2O2/c1-17-5-4-8-26(3)15-24-20(14-22(17)26)21(25(30)31-24)16-28-9-11-29(12-10-28)23-13-19(27)7-6-18(23)2/h5-7,13-14,20-21,24H,4,8-12,15-16H2,1-3H3/t20-,21?,24-,26-/m1/s1
• InChIKey: SDFFXZBPKQGUHN-XAQHNUDOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243911
• PubChem CID: 16396938

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4218516
• LogD (pH = 7.4): 4.1957955
• Log P: 5.0364885
• Molar Refractivity: 128.2126 cm^3
• Polarizability: 48.975143 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds