3-[(2E)-3-{1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl}prop-2-enoyl]-4-hydroxy-6-methyl-2H-pyran-2-one

• ChemBase ID: 187143
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: c1(c(=O)oc(cc1O)C)C(=O)/C=C/c1cc2c3c(c1)CCCN3CCC2
• Canonical SMILES: Cc1cc(O)c(c(=O)o1)C(=O)/C=C/c1cc2CCCN3c2c(c1)CCC3
• InChI: InChI=1S/C21H21NO4/c1-13-10-18(24)19(21(25)26-13)17(23)7-6-14-11-15-4-2-8-22-9-3-5-16(12-14)20(15)22/h6-7,10-12,24H,2-5,8-9H2,1H3/b7-6+
• InChIKey: FSOPAMBEHZIICJ-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-3-{1-azatricyclo[7.3.1.0^5,^1^3]trideca-5,7,9(13)-trien-7-yl}prop-2-enoyl]-4-hydroxy-6-methyl-2H-pyran-2-one
• IUPAC Traditional name: 3-[(2E)-3-{1-azatricyclo[7.3.1.0^5,^1^3]trideca-5,7,9(13)-trien-7-yl}prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one

Database IDs

• PubChem SID: 164243053
• PubChem CID: 54686423

CALCULATED PROPERTIES

• Acid pKa: 6.620353
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.77875
• LogD (pH = 7.4): 3.0381653
• Log P: 3.7691982
• Molar Refractivity: 104.0983 cm^3
• Polarizability: 37.556023 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds