7-({1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}amino)-4-methyl-2H-chromen-2-one

• ChemBase ID: 194568
• Molecular Formular: C20H21NO3
• Molecular Mass: 323.38564
• Monoisotopic Mass: 323.15214354
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\Nc1cc2oc(=O)cc(c2cc1)C)/C)(C)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)N/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C
• InChI: InChI=1S/C20H21NO3/c1-10-7-17(23)24-16-8-12(5-6-13(10)16)21-11(2)18-15(22)9-14-19(18)20(14,3)4/h5-8,14,19,21H,9H2,1-4H3/b18-11+/t14-,19-/m1/s1
• InChIKey: YASKTEISDAHBCW-LLQVOFOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-({1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}amino)-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-({1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}amino)-4-methylchromen-2-one

Database IDs

• PubChem SID: 164250478
• PubChem CID: 7069598

CALCULATED PROPERTIES

• Acid pKa: 16.425377
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7734802
• LogD (pH = 7.4): 2.7734802
• Log P: 2.7734804
• Molar Refractivity: 95.3019 cm^3
• Polarizability: 35.46237 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds