7-[(3-oxobutan-2-yl)oxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 185633
• Molecular Formular: C16H16O4
• Molecular Mass: 272.29584
• Monoisotopic Mass: 272.10485899
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)C)C)cc3)CCC2
• Canonical SMILES: CC(=O)C(Oc1ccc2c(c1)oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C16H16O4/c1-9(17)10(2)19-11-6-7-13-12-4-3-5-14(12)16(18)20-15(13)8-11/h6-8,10H,3-5H2,1-2H3
• InChIKey: VENCPYMMFDTSEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-oxobutan-2-yl)oxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 7-[(3-oxobutan-2-yl)oxy]-1H,2H,3H-cyclopenta[c]chromen-4-one
• Synonyms: 7-(1-methyl-2-oxopropoxy)-2,3-dihydrocyclopenta[c]chromen-4(1H)-one

Database IDs

• CAS Number: 314743-56-1
• MDL Number: MFCD01844548
• PubChem SID: 164241543
• PubChem CID: 2789345

CALCULATED PROPERTIES

• Acid pKa: 18.15573
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6778493
• LogD (pH = 7.4): 2.6778493
• Log P: 2.6778493
• Molar Refractivity: 73.5793 cm^3
• Polarizability: 28.6157 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds