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

• ChemBase ID: 194879
• Molecular Formular: C18H27NO4
• Molecular Mass: 321.41128
• Monoisotopic Mass: 321.19400835
• SMILES: [C@@H]12[C@]3(O[C@H](C2C(=O)OCCCCC)C=C3)CN(C1=O)CCCC
• Canonical SMILES: CCCCCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CCCC)O2
• InChI: InChI=1S/C18H27NO4/c1-3-5-7-11-22-17(21)14-13-8-9-18(23-13)12-19(10-6-4-2)16(20)15(14)18/h8-9,13-15H,3-7,10-12H2,1-2H3/t13-,14?,15+,18-/m1/s1
• InChIKey: NHVQBSVEVDLWGA-NYELBAIQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250789
• PubChem CID: 16398435

CALCULATED PROPERTIES

• Acid pKa: 16.100113
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3937898
• LogD (pH = 7.4): 2.3937898
• Log P: 2.3937898
• Molar Refractivity: 87.0688 cm^3
• Polarizability: 34.14201 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds