benzyl 4-oxo-3-[3-(propan-2-yloxy)propyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

• ChemBase ID: 200220
• Molecular Formular: C22H27NO5
• Molecular Mass: 385.45348
• Monoisotopic Mass: 385.18892297
• SMILES: C12C3(OC(C2C(=O)OCc2ccccc2)C=C3)CN(C1=O)CCCOC(C)C
• Canonical SMILES: CC(OCCCN1CC23C(C1=O)C(C(O3)C=C2)C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C22H27NO5/c1-15(2)26-12-6-11-23-14-22-10-9-17(28-22)18(19(22)20(23)24)21(25)27-13-16-7-4-3-5-8-16/h3-5,7-10,15,17-19H,6,11-14H2,1-2H3
• InChIKey: HBKFWZAUGLVAIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-oxo-3-[3-(propan-2-yloxy)propyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate
• IUPAC Traditional name: benzyl 3-(3-isopropoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate

Database IDs

• PubChem SID: 164256130
• PubChem CID: 3835251

CALCULATED PROPERTIES

• Acid pKa: 16.099161
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8122634
• LogD (pH = 7.4): 1.8122634
• Log P: 1.8122634
• Molar Refractivity: 104.4095 cm^3
• Polarizability: 40.738464 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds