7-methoxy-6-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 187003
• Molecular Formular: C14H14O3
• Molecular Mass: 230.25916
• Monoisotopic Mass: 230.09429431
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC)CCC3
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C14H14O3/c1-8-12(16-2)7-6-10-9-4-3-5-11(9)14(15)17-13(8)10/h6-7H,3-5H2,1-2H3
• InChIKey: YGXDFJQPDFEATJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-6-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 7-methoxy-6-methyl-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164242913
• PubChem CID: 2888491

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8148975
• LogD (pH = 7.4): 2.8148975
• Log P: 2.8148975
• Molar Refractivity: 64.4909 cm^3
• Polarizability: 24.77573 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds