7-(acetyloxy)-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl acetate

• ChemBase ID: 184600
• Molecular Formular: C16H14O6
• Molecular Mass: 302.27876
• Monoisotopic Mass: 302.07903817
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cc(OC(=O)C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C16H14O6/c1-8(17)20-10-6-13(21-9(2)18)15-11-4-3-5-12(11)16(19)22-14(15)7-10/h6-7H,3-5H2,1-2H3
• InChIKey: NBNIIYPYMWIMSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(acetyloxy)-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl acetate
• IUPAC Traditional name: 7-(acetyloxy)-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl acetate

Database IDs

• PubChem SID: 164240510
• PubChem CID: 782963

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6736695
• LogD (pH = 7.4): 1.6736695
• Log P: 1.6736695
• Molar Refractivity: 75.2513 cm^3
• Polarizability: 29.42834 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds