(2E)-3-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-1-phenylprop-2-en-1-one

• ChemBase ID: 180918
• Molecular Formular: C21H14O2
• Molecular Mass: 298.33466
• Monoisotopic Mass: 298.09937969
• SMILES: c12c(oc3c1cccc3)ccc(/C=C/C(=O)c1ccccc1)c2
• Canonical SMILES: O=C(c1ccccc1)/C=C/c1ccc2c(c1)c1ccccc1o2
• InChI: InChI=1S/C21H14O2/c22-19(16-6-2-1-3-7-16)12-10-15-11-13-21-18(14-15)17-8-4-5-9-20(17)23-21/h1-14H/b12-10+
• InChIKey: GKOWXPMPZIMZEM-ZRDIBKRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-1-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-3-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-1-phenylprop-2-en-1-one

Database IDs

• PubChem SID: 164236828
• PubChem CID: 5926212

CALCULATED PROPERTIES

• Acid pKa: 16.753628
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0683265
• LogD (pH = 7.4): 5.0683265
• Log P: 5.0683265
• Molar Refractivity: 92.0458 cm^3
• Polarizability: 37.408997 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds