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

• ChemBase ID: 194650
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OCCCCC)C=C3)c1cc(ccc1)C
• Canonical SMILES: CCCCCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1cccc(c1)C)O2
• InChI: InChI=1S/C21H25NO4/c1-3-4-5-11-25-20(24)17-16-9-10-21(26-16)13-22(19(23)18(17)21)15-8-6-7-14(2)12-15/h6-10,12,16-18H,3-5,11,13H2,1-2H3/t16-,17?,18+,21-/m1/s1
• InChIKey: PBDFVNJCTCFKNS-PJNGNRRGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250560
• PubChem CID: 16398355

CALCULATED PROPERTIES

• Acid pKa: 12.791766
• 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: 38.1075 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