ethyl 2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetate

• ChemBase ID: 181308
• Molecular Formular: C16H16O5
• Molecular Mass: 288.29524
• Monoisotopic Mass: 288.09977361
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)OCC)cc3)CCC2
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C16H16O5/c1-2-19-15(17)9-20-10-6-7-12-11-4-3-5-13(11)16(18)21-14(12)8-10/h6-8H,2-5,9H2,1H3
• InChIKey: YGPGPELPHSIVGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetate
• IUPAC Traditional name: ethyl 2-({4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetate

Database IDs

• PubChem SID: 164237218
• PubChem CID: 1556901

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2821615
• LogD (pH = 7.4): 2.2821615
• Log P: 2.2821615
• Molar Refractivity: 75.052 cm^3
• Polarizability: 29.332602 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds