4,7,7-trimethyl-1-(4-{4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl}piperazine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 193305
• Molecular Formular: C24H34N2O6
• Molecular Mass: 446.53656
• Monoisotopic Mass: 446.24168682
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)N1CCN(C(=O)C23OC(=O)C(C2(C)C)(CC3)C)CC1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)O1)C)N1CCN(CC1)C(=O)C12CCC(C2(C)C)(C(=O)O1)C
• InChI: InChI=1S/C24H34N2O6/c1-19(2)21(5)7-9-23(19,31-17(21)29)15(27)25-11-13-26(14-12-25)16(28)24-10-8-22(6,18(30)32-24)20(24,3)4/h7-14H2,1-6H3
• InChIKey: LHLRTIIKMVJLPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7,7-trimethyl-1-(4-{4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl}piperazine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: 4,7,7-trimethyl-1-(4-{4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl}piperazine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one

Database IDs

• PubChem SID: 164249215
• PubChem CID: 2921454

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.394687
• LogD (pH = 7.4): 2.394687
• Log P: 2.394687
• Molar Refractivity: 113.1278 cm^3
• Polarizability: 45.330517 Å^3
• Polar Surface Area: 93.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds