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

• ChemBase ID: 182645
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=C)C)cc3)CCC2
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C16H16O3/c1-10(2)9-18-11-6-7-13-12-4-3-5-14(12)16(17)19-15(13)8-11/h6-8H,1,3-5,9H2,2H3
• InChIKey: VWTYEFUGZJJXLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2-methylprop-2-en-1-yl)oxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 7-[(2-methylprop-2-en-1-yl)oxy]-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164238555
• PubChem CID: 2877965

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2760873
• LogD (pH = 7.4): 3.2760873
• Log P: 3.2760873
• Molar Refractivity: 72.8944 cm^3
• Polarizability: 28.290888 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds