propan-2-yl 2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetate

• ChemBase ID: 187000
• Molecular Formular: C18H20O5
• Molecular Mass: 316.3484
• Monoisotopic Mass: 316.13107374
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)OC(C)C)C
• Canonical SMILES: CC(OC(=O)COc1cc(C)cc2c1c1CCCc1c(=O)o2)C
• InChI: InChI=1S/C18H20O5/c1-10(2)22-16(19)9-21-14-7-11(3)8-15-17(14)12-5-4-6-13(12)18(20)23-15/h7-8,10H,4-6,9H2,1-3H3
• InChIKey: GFWJBOBNAWTOQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetate
• IUPAC Traditional name: isopropyl 2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)acetate

Database IDs

• PubChem SID: 164242910
• PubChem CID: 1757026

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.212158
• LogD (pH = 7.4): 3.212158
• Log P: 3.212158
• Molar Refractivity: 84.512 cm^3
• Polarizability: 32.92902 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds