(3aR,9aS)-2-(4-methoxyphenyl)-5,5-dimethyl-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,9aH-cyclohexa[f]isoindole-1,3-dione

• ChemBase ID: 185695
• Molecular Formular: C21H25NO3
• Molecular Mass: 339.4281
• Monoisotopic Mass: 339.18344367
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)CC1=C(C2)C(CCC1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)[C@@H]2[C@H](C1=O)CC1=C(C2)CCCC1(C)C
• InChI: InChI=1S/C21H25NO3/c1-21(2)10-4-5-13-11-16-17(12-18(13)21)20(24)22(19(16)23)14-6-8-15(25-3)9-7-14/h6-9,16-17H,4-5,10-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: KRACRVVHXOTNTQ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,9aS)-2-(4-methoxyphenyl)-5,5-dimethyl-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,9aH-cyclohexa[f]isoindole-1,3-dione
• IUPAC Traditional name: (3aR,9aS)-2-(4-methoxyphenyl)-5,5-dimethyl-3aH,4H,6H,7H,8H,9H,9aH-cyclohexa[f]isoindole-1,3-dione

Database IDs

• PubChem SID: 164241605
• PubChem CID: 929108

CALCULATED PROPERTIES

• Acid pKa: 16.565865
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3791542
• LogD (pH = 7.4): 3.3791542
• Log P: 3.3791542
• Molar Refractivity: 96.0718 cm^3
• Polarizability: 37.46126 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds