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

• ChemBase ID: 194855
• Molecular Formular: C20H17NO4
• Molecular Mass: 335.35328
• Monoisotopic Mass: 335.11575803
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OC)C=C3)c1c2c(ccc1)cccc2
• Canonical SMILES: COC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1cccc3c1cccc3)O2
• InChI: InChI=1S/C20H17NO4/c1-24-19(23)16-15-9-10-20(25-15)11-21(18(22)17(16)20)14-8-4-6-12-5-2-3-7-13(12)14/h2-10,15-17H,11H2,1H3/t15-,16?,17+,20-/m1/s1
• InChIKey: VYDNZHOTMXWAQJ-MQWDNKACSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250765
• PubChem CID: 16398426

CALCULATED PROPERTIES

• Acid pKa: 12.782337
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9488583
• LogD (pH = 7.4): 1.9488565
• Log P: 1.9488583
• Molar Refractivity: 90.9484 cm^3
• Polarizability: 36.46952 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds