methyl 2-({4-oxo-8-propyl-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetate

• ChemBase ID: 184362
• Molecular Formular: C18H20O5
• Molecular Mass: 316.3484
• Monoisotopic Mass: 316.13107374
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)CCC)OCC(=O)OC
• Canonical SMILES: CCCc1cc2c(cc1OCC(=O)OC)oc(=O)c1c2CCC1
• InChI: InChI=1S/C18H20O5/c1-3-5-11-8-14-12-6-4-7-13(12)18(20)23-16(14)9-15(11)22-10-17(19)21-2/h8-9H,3-7,10H2,1-2H3
• InChIKey: OQEAZNIWKIDSGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({4-oxo-8-propyl-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetate
• IUPAC Traditional name: methyl 2-({4-oxo-8-propyl-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetate

Database IDs

• PubChem SID: 164240272
• PubChem CID: 1779185

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3279123
• LogD (pH = 7.4): 3.3279123
• Log P: 3.3279123
• Molar Refractivity: 84.5466 cm^3
• Polarizability: 32.92653 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds