ethyl 2-{[7-(2-ethoxy-2-oxoethoxy)-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl]oxy}acetate

• ChemBase ID: 185065
• Molecular Formular: C20H22O8
• Molecular Mass: 390.38388
• Monoisotopic Mass: 390.13146766
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)OCC)OCC(=O)OCC
• Canonical SMILES: CCOC(=O)COc1cc(OCC(=O)OCC)c2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C20H22O8/c1-3-24-17(21)10-26-12-8-15(27-11-18(22)25-4-2)19-13-6-5-7-14(13)20(23)28-16(19)9-12/h8-9H,3-7,10-11H2,1-2H3
• InChIKey: HYGLVMBJHJRCDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[7-(2-ethoxy-2-oxoethoxy)-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl]oxy}acetate
• IUPAC Traditional name: ethyl 2-{[7-(2-ethoxy-2-oxoethoxy)-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl]oxy}acetate

Database IDs

• PubChem SID: 164240975
• PubChem CID: 1578154

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1051755
• LogD (pH = 7.4): 2.1051755
• Log P: 2.1051755
• Molar Refractivity: 97.1175 cm^3
• Polarizability: 38.223606 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds