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

• ChemBase ID: 195110
• Molecular Formular: C23H21NO5
• Molecular Mass: 391.41654
• Monoisotopic Mass: 391.14197278
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OCc1ccccc1)C=C3)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C[C@@]23[C@H](C1=O)C([C@@H](O3)C=C2)C(=O)OCc1ccccc1
• InChI: InChI=1S/C23H21NO5/c1-27-17-9-7-16(8-10-17)24-14-23-12-11-18(29-23)19(20(23)21(24)25)22(26)28-13-15-5-3-2-4-6-15/h2-12,18-20H,13-14H2,1H3/t18-,19?,20+,23-/m1/s1
• InChIKey: FGCRNGIMEMHLIU-KOLTXKIZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (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: benzyl (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: 164251020
• PubChem CID: 16398498

CALCULATED PROPERTIES

• Acid pKa: 12.795693
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5261834
• LogD (pH = 7.4): 2.5261817
• Log P: 2.5261834
• Molar Refractivity: 105.574 cm^3
• Polarizability: 41.08827 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds