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-(propan-2-yl)acetamide

• ChemBase ID: 214712
• Molecular Formular: C22H27NO5
• Molecular Mass: 385.45348
• Monoisotopic Mass: 385.18892297
• SMILES: c12c(oc(=O)c3c1CCC3)c1c(cc2OCC(=O)NC(C)C)OC(CC1)(C)C
• Canonical SMILES: CC(NC(=O)COc1cc2OC(C)(C)CCc2c2c1c1CCCc1c(=O)o2)C
• InChI: InChI=1S/C22H27NO5/c1-12(2)23-18(24)11-26-17-10-16-15(8-9-22(3,4)28-16)20-19(17)13-6-5-7-14(13)21(25)27-20/h10,12H,5-9,11H2,1-4H3,(H,23,24)
• InChIKey: WBYVXYIVLGLXJA-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-(propan-2-yl)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-isopropylacetamide

Database IDs

• PubChem SID: 164270622
• PubChem CID: 4968101

CALCULATED PROPERTIES

• Acid pKa: 14.740767
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9935136
• LogD (pH = 7.4): 2.9935136
• Log P: 2.9935136
• Molar Refractivity: 104.8514 cm^3
• Polarizability: 40.68457 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds