4,7,7-trimethyl-3-oxo-N-[3-({4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-yl}formamido)propyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide

• ChemBase ID: 196693
• Molecular Formular: C23H34N2O6
• Molecular Mass: 434.52586
• Monoisotopic Mass: 434.24168682
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)NCCCNC(=O)C12OC(=O)C(C1(C)C)(CC2)C
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)O1)C)NCCCNC(=O)C12CCC(C2(C)C)(C(=O)O1)C
• InChI: InChI=1S/C23H34N2O6/c1-18(2)20(5)8-10-22(18,30-16(20)28)14(26)24-12-7-13-25-15(27)23-11-9-21(6,17(29)31-23)19(23,3)4/h7-13H2,1-6H3,(H,24,26)(H,25,27)
• InChIKey: XGRKUKXYQLTUHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7,7-trimethyl-3-oxo-N-[3-({4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-yl}formamido)propyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• IUPAC Traditional name: 4,7,7-trimethyl-3-oxo-N-[3-({4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-yl}formamido)propyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide

Database IDs

• PubChem SID: 164252603
• PubChem CID: 3492779

CALCULATED PROPERTIES

• Acid pKa: 14.738081
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1788194
• LogD (pH = 7.4): 2.1788194
• Log P: 2.1788194
• Molar Refractivity: 110.1688 cm^3
• Polarizability: 44.214294 Å^3
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds