7,9-diethoxy-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 182254
• Molecular Formular: C16H18O4
• Molecular Mass: 274.31172
• Monoisotopic Mass: 274.12050906
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC)OCC
• Canonical SMILES: CCOc1cc(OCC)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C16H18O4/c1-3-18-10-8-13(19-4-2)15-11-6-5-7-12(11)16(17)20-14(15)9-10/h8-9H,3-7H2,1-2H3
• InChIKey: JUMGKRDXHIGEAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,9-diethoxy-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 7,9-diethoxy-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164238164
• PubChem CID: 1803510

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.857421
• LogD (pH = 7.4): 2.857421
• Log P: 2.857421
• Molar Refractivity: 75.4101 cm^3
• Polarizability: 29.21772 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds