(1S,2E,5R)-2-{1-[2-(hydroxymethyl)piperidin-1-yl]ethylidene}-6,6-dimethylbicyclo[3.1.0]hexan-3-one

• ChemBase ID: 198770
• Molecular Formular: C16H25NO2
• Molecular Mass: 263.3752
• Monoisotopic Mass: 263.18852905
• SMILES: C\1(=C(/N2C(CO)CCCC2)\C)/[C@@H]2C([C@@H]2CC1=O)(C)C
• Canonical SMILES: OCC1CCCCN1/C(=C\1/C(=O)C[C@@H]2[C@H]1C2(C)C)/C
• InChI: InChI=1S/C16H25NO2/c1-10(17-7-5-4-6-11(17)9-18)14-13(19)8-12-15(14)16(12,2)3/h11-12,15,18H,4-9H2,1-3H3/b14-10-/t11?,12-,15-/m1/s1
• InChIKey: LNJMSBWEFNIFET-NSTKSDOLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2E,5R)-2-{1-[2-(hydroxymethyl)piperidin-1-yl]ethylidene}-6,6-dimethylbicyclo[3.1.0]hexan-3-one
• IUPAC Traditional name: (1S,2E,5R)-2-{1-[2-(hydroxymethyl)piperidin-1-yl]ethylidene}-6,6-dimethylbicyclo[3.1.0]hexan-3-one

Database IDs

• PubChem SID: 164254680
• PubChem CID: 16399247

CALCULATED PROPERTIES

• Acid pKa: 15.099938
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18778817
• LogD (pH = 7.4): 1.3661615
• Log P: 1.6281486
• Molar Refractivity: 77.3701 cm^3
• Polarizability: 29.597227 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds