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

• ChemBase ID: 194675
• Molecular Formular: C23H21NO4
• Molecular Mass: 375.41714
• Monoisotopic Mass: 375.14705816
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OCc1ccccc1)C=C3)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1C[C@@]23[C@H](C1=O)C([C@@H](O3)C=C2)C(=O)OCc1ccccc1
• InChI: InChI=1S/C23H21NO4/c1-15-6-5-9-17(12-15)24-14-23-11-10-18(28-23)19(20(23)21(24)25)22(26)27-13-16-7-3-2-4-8-16/h2-12,18-20H,13-14H2,1H3/t18-,19?,20+,23-/m1/s1
• InChIKey: XSVSBZRMUYPSPI-KOLTXKIZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (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: benzyl (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: 164250585
• PubChem CID: 16398365

CALCULATED PROPERTIES

• Acid pKa: 12.7914715
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1972759
• LogD (pH = 7.4): 3.1972742
• Log P: 3.197276
• Molar Refractivity: 104.152 cm^3
• Polarizability: 40.325024 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds