4-oxo-8-propyl-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl acetate

• ChemBase ID: 184605
• Molecular Formular: C17H18O4
• Molecular Mass: 286.32242
• Monoisotopic Mass: 286.12050906
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)CCC)OC(=O)C
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C17H18O4/c1-3-5-11-8-14-12-6-4-7-13(12)17(19)21-16(14)9-15(11)20-10(2)18/h8-9H,3-7H2,1-2H3
• InChIKey: BPGBDEHBHGXYDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240515
• PubChem CID: 721075

CALCULATED PROPERTIES

• Polarizability: 30.37231 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4689672
• LogD (pH = 7.4): 3.4689672
• Log P: 3.4689672
• Molar Refractivity: 78.3621 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds