4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl furan-2-carboxylate

• ChemBase ID: 189608
• Molecular Formular: C17H12O5
• Molecular Mass: 296.27418
• Monoisotopic Mass: 296.06847348
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)c1occc1)cc3)CCC2
• Canonical SMILES: O=C(c1ccco1)Oc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C17H12O5/c18-16-13-4-1-3-11(13)12-7-6-10(9-15(12)22-16)21-17(19)14-5-2-8-20-14/h2,5-9H,1,3-4H2
• InChIKey: XPHAPQDWSYYERN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl furan-2-carboxylate
• IUPAC Traditional name: 4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl furan-2-carboxylate

Database IDs

• PubChem SID: 164245518
• PubChem CID: 718321

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1808295
• LogD (pH = 7.4): 3.1808295
• Log P: 3.1808295
• Molar Refractivity: 77.1803 cm^3
• Polarizability: 29.555372 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds