5,5-dimethyl-9-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]-6,18-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-17-one

• ChemBase ID: 224812
• Molecular Formular: C24H29NO5
• Molecular Mass: 411.49076
• Monoisotopic Mass: 411.20457303
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)N2CCCC2)OC(CC1)(C)C
• Canonical SMILES: O=C(N1CCCC1)COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C24H29NO5/c1-24(2)10-9-17-18(30-24)13-19(28-14-20(26)25-11-5-6-12-25)21-15-7-3-4-8-16(15)23(27)29-22(17)21/h13H,3-12,14H2,1-2H3
• InChIKey: WZQFJOCPGOOFNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-9-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-17-one
• IUPAC Traditional name: 5,5-dimethyl-9-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]-6,18-dioxatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11(16)-tetraen-17-one

Database IDs

• PubChem SID: 164280722
• PubChem CID: 52905339

CALCULATED PROPERTIES

• Acid pKa: 16.58554
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2941728
• LogD (pH = 7.4): 3.2941728
• Log P: 3.2941728
• Molar Refractivity: 112.7227 cm^3
• Polarizability: 43.636658 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds