5,5-dimethyl-9-[2-(morpholin-4-yl)-2-oxoethoxy]-6,18-dioxatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11(16)-tetraen-17-one

• ChemBase ID: 224509
• Molecular Formular: C24H29NO6
• Molecular Mass: 427.49016
• Monoisotopic Mass: 427.19948765
• SMILES: c12c(oc(=O)c3c1CCCC3)c1c(cc2OCC(=O)N2CCOCC2)OC(CC1)(C)C
• Canonical SMILES: O=C(N1CCOCC1)COc1cc2OC(C)(C)CCc2c2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C24H29NO6/c1-24(2)8-7-17-18(31-24)13-19(29-14-20(26)25-9-11-28-12-10-25)21-15-5-3-4-6-16(15)23(27)30-22(17)21/h13H,3-12,14H2,1-2H3
• InChIKey: NAWYGRFTNZCIRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-9-[2-(morpholin-4-yl)-2-oxoethoxy]-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-(morpholin-4-yl)-2-oxoethoxy]-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: 164280419
• PubChem CID: 52905015

CALCULATED PROPERTIES

• Acid pKa: 16.543053
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.669875
• LogD (pH = 7.4): 2.669875
• Log P: 2.669875
• Molar Refractivity: 114.2562 cm^3
• Polarizability: 44.35218 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds