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

• ChemBase ID: 192246
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\Nc1c(O)cccc1)/C)(C)C
• Canonical SMILES: C/C(=C\1/C(=O)C[C@@H]2[C@H]1C2(C)C)/Nc1ccccc1O
• InChI: InChI=1S/C16H19NO2/c1-9(17-11-6-4-5-7-12(11)18)14-13(19)8-10-15(14)16(10,2)3/h4-7,10,15,17-18H,8H2,1-3H3/b14-9+/t10-,15-/m1/s1
• InChIKey: MVIFPORDNBDLFA-GGHFEUGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248156
• PubChem CID: 739180

CALCULATED PROPERTIES

• Acid pKa: 9.885948
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3603883
• LogD (pH = 7.4): 2.358998
• Log P: 2.3604066
• Molar Refractivity: 77.5102 cm^3
• Polarizability: 28.858929 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds