2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}-N-(propan-2-yl)acetamide

• ChemBase ID: 214005
• Molecular Formular: C22H25NO4
• Molecular Mass: 367.4382
• Monoisotopic Mass: 367.17835829
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C)C)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: CC(NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)C
• InChI: InChI=1S/C22H25NO4/c1-11(2)23-19(24)10-16-12(3)15-9-17-14-7-5-6-8-18(14)26-21(17)13(4)20(15)27-22(16)25/h9,11H,5-8,10H2,1-4H3,(H,23,24)
• InChIKey: KBECJCKQJUMDMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}-N-isopropylacetamide

Database IDs

• PubChem SID: 164269915
• PubChem CID: 4869304

CALCULATED PROPERTIES

• Acid pKa: 14.662144
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6816406
• LogD (pH = 7.4): 3.6816406
• Log P: 3.6816406
• Molar Refractivity: 103.7364 cm^3
• Polarizability: 40.574306 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds