methyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

• ChemBase ID: 198807
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: [C@@H]12[C@]3(O[C@H](C2C(=O)OC)C=C3)CN(C1=O)CCc1ccccc1
• Canonical SMILES: COC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CCc1ccccc1)O2
• InChI: InChI=1S/C18H19NO4/c1-22-17(21)14-13-7-9-18(23-13)11-19(16(20)15(14)18)10-8-12-5-3-2-4-6-12/h2-7,9,13-15H,8,10-11H2,1H3/t13-,14?,15+,18-/m1/s1
• InChIKey: DOEYEWKFJDCWRZ-NYELBAIQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate
• IUPAC Traditional name: methyl (1S,5R,7R)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate

Database IDs

• PubChem SID: 164254717
• PubChem CID: 16399259

CALCULATED PROPERTIES

• Acid pKa: 16.097996
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3145574
• LogD (pH = 7.4): 1.3145574
• Log P: 1.3145574
• Molar Refractivity: 84.0882 cm^3
• Polarizability: 32.682655 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