N-{1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}furan-2-carboxamide

• ChemBase ID: 189629
• Molecular Formular: C15H17NO3
• Molecular Mass: 259.30038
• Monoisotopic Mass: 259.12084341
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NC(=O)c1occc1)/C)(C)C
• Canonical SMILES: C/C(=C\1/C(=O)C[C@@H]2[C@H]1C2(C)C)/NC(=O)c1ccco1
• InChI: InChI=1S/C15H17NO3/c1-8(16-14(18)11-5-4-6-19-11)12-10(17)7-9-13(12)15(9,2)3/h4-6,9,13H,7H2,1-3H3,(H,16,18)/b12-8+/t9-,13-/m1/s1
• InChIKey: VCAYLNFZSFYZRO-ZSKORGCUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}furan-2-carboxamide
• IUPAC Traditional name: N-{1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}furan-2-carboxamide

Database IDs

• PubChem SID: 164245539
• PubChem CID: 7078903

CALCULATED PROPERTIES

• Acid pKa: 11.605185
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3257564
• LogD (pH = 7.4): 1.3257328
• Log P: 1.3257568
• Molar Refractivity: 71.7015 cm^3
• Polarizability: 26.844074 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds