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

• ChemBase ID: 59539
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3O)C
• Canonical SMILES: Cc1cc(O)c2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C13H12O3/c1-7-5-10(14)12-8-3-2-4-9(8)13(15)16-11(12)6-7/h5-6,14H,2-4H2,1H3
• InChIKey: XUKMRKKFRWRLJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-hydroxy-7-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 9-hydroxy-7-methyl-1H,2H,3H-cyclopenta[c]chromen-4-one
• Synonyms: 9-Hydroxy-7-methyl-2,3-dihydrocyclopenta[c]-chromen-4(1H)-one

Database IDs

• MDL Number: MFCD02059382
• PubChem SID: 162064302
• PubChem CID: 5772814

CALCULATED PROPERTIES

• Acid pKa: 7.6587687
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6660202
• LogD (pH = 7.4): 2.4799001
• Log P: 2.6690035
• Molar Refractivity: 60.0086 cm^3
• Polarizability: 22.86549 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false