propan-2-yl 2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetate

• ChemBase ID: 187249
• Molecular Formular: C18H20O5
• Molecular Mass: 316.3484
• Monoisotopic Mass: 316.13107374
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)OC(C)C)CCC3
• Canonical SMILES: CC(OC(=O)COc1ccc2c(c1C)oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C18H20O5/c1-10(2)22-16(19)9-21-15-8-7-13-12-5-4-6-14(12)18(20)23-17(13)11(15)3/h7-8,10H,4-6,9H2,1-3H3
• InChIKey: JVFGOVGADBUNEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetate
• IUPAC Traditional name: isopropyl 2-({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetate

Database IDs

• PubChem SID: 164243159
• PubChem CID: 2888135

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: 32.92895 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