propan-2-yl 2-({6-oxo-3-[2-oxo-2-(propan-2-yloxy)ethoxy]-6H-benzo[c]chromen-1-yl}oxy)acetate

• ChemBase ID: 186858
• Molecular Formular: C23H24O8
• Molecular Mass: 428.43186
• Monoisotopic Mass: 428.14711773
• SMILES: c12c3c(c(=O)oc1cc(cc2OCC(=O)OC(C)C)OCC(=O)OC(C)C)cccc3
• Canonical SMILES: CC(OC(=O)COc1cc(OCC(=O)OC(C)C)c2c(c1)oc(=O)c1c2cccc1)C
• InChI: InChI=1S/C23H24O8/c1-13(2)29-20(24)11-27-15-9-18(28-12-21(25)30-14(3)4)22-16-7-5-6-8-17(16)23(26)31-19(22)10-15/h5-10,13-14H,11-12H2,1-4H3
• InChIKey: FXTNMORZWKNLJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-({6-oxo-3-[2-oxo-2-(propan-2-yloxy)ethoxy]-6H-benzo[c]chromen-1-yl}oxy)acetate
• IUPAC Traditional name: isopropyl 2-{[3-(2-isopropoxy-2-oxoethoxy)-6-oxobenzo[c]chromen-1-yl]oxy}acetate

Database IDs

• PubChem SID: 164242768
• PubChem CID: 983631

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4045055
• LogD (pH = 7.4): 3.4045055
• Log P: 3.4045055
• Molar Refractivity: 109.9077 cm^3
• Polarizability: 44.4323 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds