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

• ChemBase ID: 183979
• Molecular Formular: C15H16O3
• Molecular Mass: 244.28574
• Monoisotopic Mass: 244.10994437
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)CCC)O
• Canonical SMILES: CCCc1cc2c(cc1O)oc(=O)c1c2CCC1
• InChI: InChI=1S/C15H16O3/c1-2-4-9-7-12-10-5-3-6-11(10)15(17)18-14(12)8-13(9)16/h7-8,16H,2-6H2,1H3
• InChIKey: GHJWXFGKLYOTDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239889
• PubChem CID: 5397263

CALCULATED PROPERTIES

• Acid pKa: 8.011116
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5568125
• LogD (pH = 7.4): 3.4636726
• Log P: 3.5581408
• Molar Refractivity: 69.2106 cm^3
• Polarizability: 26.54207 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds