(1S,2Z,5R)-2-{1-[(2,5-dimethoxyphenyl)amino]ethylidene}-6,6-dimethylbicyclo[3.1.0]hexan-3-one

• ChemBase ID: 194381
• Molecular Formular: C18H23NO3
• Molecular Mass: 301.38012
• Monoisotopic Mass: 301.1677936
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\Nc1cc(ccc1OC)OC)/C)(C)C
• Canonical SMILES: COc1ccc(cc1N/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C)OC
• InChI: InChI=1S/C18H23NO3/c1-10(16-14(20)9-12-17(16)18(12,2)3)19-13-8-11(21-4)6-7-15(13)22-5/h6-8,12,17,19H,9H2,1-5H3/b16-10+/t12-,17-/m1/s1
• InChIKey: LJBZMFBHNVGSTD-XGVBJGJYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2Z,5R)-2-{1-[(2,5-dimethoxyphenyl)amino]ethylidene}-6,6-dimethylbicyclo[3.1.0]hexan-3-one
• IUPAC Traditional name: (1S,2Z,5R)-2-{1-[(2,5-dimethoxyphenyl)amino]ethylidene}-6,6-dimethylbicyclo[3.1.0]hexan-3-one

Database IDs

• PubChem SID: 164250291
• PubChem CID: 5417075

CALCULATED PROPERTIES

• Acid pKa: 14.962853
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3486295
• LogD (pH = 7.4): 2.3486292
• Log P: 2.3486295
• Molar Refractivity: 88.4557 cm^3
• Polarizability: 33.2887 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds