2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)-N-(2-methoxyethyl)acetamide

• ChemBase ID: 213724
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NCCOC)OC(CC1)(C)C
• Canonical SMILES: COCCNC(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C22H27NO6/c1-22(2)8-7-15-16(29-22)11-17(27-12-18(24)23-9-10-26-3)19-13-5-4-6-14(13)21(25)28-20(15)19/h11H,4-10,12H2,1-3H3,(H,23,24)
• InChIKey: NOPYZPPSFQUCFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)-N-(2-methoxyethyl)acetamide
• IUPAC Traditional name: 2-({5,5-dimethyl-16-oxo-6,17-dioxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,7,9,11(15)-tetraen-9-yl}oxy)-N-(2-methoxyethyl)acetamide

Database IDs

• PubChem SID: 164269634
• PubChem CID: 4868829

CALCULATED PROPERTIES

• Acid pKa: 14.686034
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.173155
• LogD (pH = 7.4): 2.173155
• Log P: 2.173155
• Molar Refractivity: 106.7275 cm^3
• Polarizability: 41.402172 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds