ethyl (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: 194788
• Molecular Formular: C16H17NO5
• Molecular Mass: 303.30988
• Monoisotopic Mass: 303.11067265
• SMILES: [C@@H]12[C@]3(O[C@H](C2C(=O)OCC)C=C3)CN(C1=O)Cc1occc1
• Canonical SMILES: CCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)Cc1ccco1)O2
• InChI: InChI=1S/C16H17NO5/c1-2-20-15(19)12-11-5-6-16(22-11)9-17(14(18)13(12)16)8-10-4-3-7-21-10/h3-7,11-13H,2,8-9H2,1H3/t11-,12?,13+,16-/m1/s1
• InChIKey: UFTQIECOROIOFO-HCYBMXRASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (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: ethyl (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: 164250698
• PubChem CID: 16398405

CALCULATED PROPERTIES

• Acid pKa: 16.050049
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4429508
• LogD (pH = 7.4): 0.4429508
• Log P: 0.4429508
• Molar Refractivity: 76.4727 cm^3
• Polarizability: 29.61941 Å^3
• Polar Surface Area: 68.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds