pentyl (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: 194841
• Molecular Formular: C24H25NO4
• Molecular Mass: 391.4596
• Monoisotopic Mass: 391.17835829
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OCCCCC)C=C3)c1c2c(ccc1)cccc2
• Canonical SMILES: CCCCCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1cccc3c1cccc3)O2
• InChI: InChI=1S/C24H25NO4/c1-2-3-6-14-28-23(27)20-19-12-13-24(29-19)15-25(22(26)21(20)24)18-11-7-9-16-8-4-5-10-17(16)18/h4-5,7-13,19-21H,2-3,6,14-15H2,1H3/t19-,20?,21+,24-/m1/s1
• InChIKey: MIJGALVNUOMISF-LYUBYTMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentyl (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: pentyl (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: 164250751
• PubChem CID: 16398419

CALCULATED PROPERTIES

• Acid pKa: 12.782076
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.717326
• LogD (pH = 7.4): 3.7173243
• Log P: 3.717326
• Molar Refractivity: 109.423 cm^3
• Polarizability: 43.840366 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds