propyl 4-{[5,7-bis(acetyloxy)-4-oxo-4H-chromen-3-yl]oxy}benzoate

• ChemBase ID: 181902
• Molecular Formular: C23H20O9
• Molecular Mass: 440.3995
• Monoisotopic Mass: 440.11073222
• SMILES: c12c(=O)c(coc1cc(cc2OC(=O)C)OC(=O)C)Oc1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)Oc1coc2c(c1=O)c(OC(=O)C)cc(c2)OC(=O)C
• InChI: InChI=1S/C23H20O9/c1-4-9-28-23(27)15-5-7-16(8-6-15)32-20-12-29-18-10-17(30-13(2)24)11-19(31-14(3)25)21(18)22(20)26/h5-8,10-12H,4,9H2,1-3H3
• InChIKey: WYTPHVVRLVDSIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 4-{[5,7-bis(acetyloxy)-4-oxo-4H-chromen-3-yl]oxy}benzoate
• IUPAC Traditional name: propyl 4-{[5,7-bis(acetyloxy)-4-oxochromen-3-yl]oxy}benzoate

Database IDs

• PubChem SID: 164237812
• PubChem CID: 3717648

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.323838
• LogD (pH = 7.4): 3.323838
• Log P: 3.323838
• Molar Refractivity: 111.0781 cm^3
• Polarizability: 42.945004 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds