pentyl (1S,7R)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

• ChemBase ID: 192905
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: C12C(=O)N(C[C@]31O[C@H](C2C(=O)OCCCCC)C=C3)c1c(C)cccc1
• Canonical SMILES: CCCCCOC(=O)C1[C@@H]2C=C[C@@]3(C1C(=O)N(C3)c1ccccc1C)O2
• InChI: InChI=1S/C21H25NO4/c1-3-4-7-12-25-20(24)17-16-10-11-21(26-16)13-22(19(23)18(17)21)15-9-6-5-8-14(15)2/h5-6,8-11,16-18H,3-4,7,12-13H2,1-2H3/t16-,17?,18?,21-/m1/s1
• InChIKey: SBDWZBRKGCELCC-FRVUEHSBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentyl (1S,7R)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate
• IUPAC Traditional name: pentyl (1S,7R)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate

Database IDs

• PubChem SID: 164248815
• PubChem CID: 16397946

CALCULATED PROPERTIES

• Acid pKa: 12.790734
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2412705
• LogD (pH = 7.4): 3.2412689
• Log P: 3.2412705
• Molar Refractivity: 98.014 cm^3
• Polarizability: 38.10805 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds