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

• ChemBase ID: 220129
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: c12c3c(c(=O)oc2cc(c(c1O)C(=O)C)C)CCC3
• Canonical SMILES: CC(=O)c1c(C)cc2c(c1O)c1CCCc1c(=O)o2
• InChI: InChI=1S/C15H14O4/c1-7-6-11-13(14(17)12(7)8(2)16)9-4-3-5-10(9)15(18)19-11/h6,17H,3-5H2,1-2H3
• InChIKey: MTXQDPGETJSYJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-acetyl-9-hydroxy-7-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 8-acetyl-9-hydroxy-7-methyl-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164276039
• PubChem CID: 17571975

CALCULATED PROPERTIES

• Acid pKa: 8.2862
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8759468
• LogD (pH = 7.4): 2.8240416
• Log P: 2.876651
• Molar Refractivity: 70.4114 cm^3
• Polarizability: 26.617777 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds