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

• ChemBase ID: 195115
• Molecular Formular: C21H25NO5
• Molecular Mass: 371.4269
• Monoisotopic Mass: 371.17327291
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OCCCCC)C=C3)c1ccc(cc1)OC
• Canonical SMILES: CCCCCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1ccc(cc1)OC)O2
• InChI: InChI=1S/C21H25NO5/c1-3-4-5-12-26-20(24)17-16-10-11-21(27-16)13-22(19(23)18(17)21)14-6-8-15(25-2)9-7-14/h6-11,16-18H,3-5,12-13H2,1-2H3/t16-,17?,18+,21-/m1/s1
• InChIKey: NBEGDXYKLUBHOD-PJNGNRRGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251025
• PubChem CID: 16398500

CALCULATED PROPERTIES

• Acid pKa: 12.795988
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5701778
• LogD (pH = 7.4): 2.5701761
• Log P: 2.570178
• Molar Refractivity: 99.436 cm^3
• Polarizability: 38.87721 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds