ethyl (1S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate

• ChemBase ID: 195430
• Molecular Formular: C14H17NO5
• Molecular Mass: 279.28848
• Monoisotopic Mass: 279.11067265
• SMILES: [C@]123C(C(=O)N4C1OCCC4)C([C@@H](O2)C=C3)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1[C@@H]2C=C[C@@]3(C1C(=O)N1C3OCCC1)O2
• InChI: InChI=1S/C14H17NO5/c1-2-18-12(17)9-8-4-5-14(20-8)10(9)11(16)15-6-3-7-19-13(14)15/h4-5,8-10,13H,2-3,6-7H2,1H3/t8-,9?,10?,13?,14+/m1/s1
• InChIKey: DNPZPPHKBCNQCS-NBMVBUMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.0^1,^9.0^2,^7]tetradec-12-ene-10-carboxylate
• IUPAC Traditional name: ethyl (1S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.0^1,^9.0^2,^7]tetradec-12-ene-10-carboxylate

Database IDs

• PubChem SID: 164251340
• PubChem CID: 16398578

CALCULATED PROPERTIES

• Acid pKa: 15.114426
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.17443162
• LogD (pH = 7.4): -0.17443164
• Log P: -0.17443162
• Molar Refractivity: 68.1467 cm^3
• Polarizability: 26.838003 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds