ethyl 2-({4-oxo-8-propyl-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetate

• ChemBase ID: 184659
• Molecular Formular: C19H22O5
• Molecular Mass: 330.37498
• Monoisotopic Mass: 330.1467238
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)CCC)OCC(=O)OCC
• Canonical SMILES: CCCc1cc2c(cc1OCC(=O)OCC)oc(=O)c1c2CCC1
• InChI: InChI=1S/C19H22O5/c1-3-6-12-9-15-13-7-5-8-14(13)19(21)24-17(15)10-16(12)23-11-18(20)22-4-2/h9-10H,3-8,11H2,1-2H3
• InChIKey: OATLEYMGDUVVTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-({4-oxo-8-propyl-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetate
• IUPAC Traditional name: ethyl 2-({4-oxo-8-propyl-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetate

Database IDs

• PubChem SID: 164240569
• PubChem CID: 1787878

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6847203
• LogD (pH = 7.4): 3.6847203
• Log P: 3.6847203
• Molar Refractivity: 89.2952 cm^3
• Polarizability: 34.762665 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds