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

• ChemBase ID: 194867
• Molecular Formular: C23H21NO4
• Molecular Mass: 375.41714
• Monoisotopic Mass: 375.14705816
• SMILES: [C@@H]12[C@]3(O[C@H](C2C(=O)OCc2ccccc2)C=C3)CN(C1=O)Cc1ccccc1
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)Cc1ccccc1)O2)OCc1ccccc1
• InChI: InChI=1S/C23H21NO4/c25-21-20-19(22(26)27-14-17-9-5-2-6-10-17)18-11-12-23(20,28-18)15-24(21)13-16-7-3-1-4-8-16/h1-12,18-20H,13-15H2/t18-,19?,20+,23-/m1/s1
• InChIKey: VPPDEEZJOFBAPZ-KOLTXKIZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250777
• PubChem CID: 16398431

CALCULATED PROPERTIES

• Acid pKa: 16.064846
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7503693
• LogD (pH = 7.4): 2.7503693
• Log P: 2.7503693
• Molar Refractivity: 103.9458 cm^3
• Polarizability: 40.411556 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds