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

• ChemBase ID: 194955
• Molecular Formular: C18H21NO5
• Molecular Mass: 331.36304
• Monoisotopic Mass: 331.14197278
• SMILES: [C@@H]12[C@]3(O[C@H](C2C(=O)OCCCC)C=C3)CN(C1=O)Cc1occc1
• Canonical SMILES: CCCCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)Cc1ccco1)O2
• InChI: InChI=1S/C18H21NO5/c1-2-3-8-23-17(21)14-13-6-7-18(24-13)11-19(16(20)15(14)18)10-12-5-4-9-22-12/h4-7,9,13-15H,2-3,8,10-11H2,1H3/t13-,14?,15+,18-/m1/s1
• InChIKey: YFTJDKJZUDIPTE-NYELBAIQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250865
• PubChem CID: 16398454

CALCULATED PROPERTIES

• Acid pKa: 16.050043
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4100418
• LogD (pH = 7.4): 1.4100418
• Log P: 1.4100418
• Molar Refractivity: 85.5977 cm^3
• Polarizability: 33.276775 Å^3
• Polar Surface Area: 68.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds