methyl 2-({7-[(1-methoxy-1-oxopropan-2-yl)oxy]-4-oxo-2-phenyl-4H-chromen-5-yl}oxy)propanoate

• ChemBase ID: 185309
• Molecular Formular: C23H22O8
• Molecular Mass: 426.41598
• Monoisotopic Mass: 426.13146766
• SMILES: c12c(=O)cc(oc1cc(cc2OC(C(=O)OC)C)OC(C(=O)OC)C)c1ccccc1
• Canonical SMILES: COC(=O)C(Oc1cc(OC(C(=O)OC)C)c2c(c1)oc(cc2=O)c1ccccc1)C
• InChI: InChI=1S/C23H22O8/c1-13(22(25)27-3)29-16-10-19(30-14(2)23(26)28-4)21-17(24)12-18(31-20(21)11-16)15-8-6-5-7-9-15/h5-14H,1-4H3
• InChIKey: NASAJDYEYOWSPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({7-[(1-methoxy-1-oxopropan-2-yl)oxy]-4-oxo-2-phenyl-4H-chromen-5-yl}oxy)propanoate
• IUPAC Traditional name: methyl 2-({7-[(1-methoxy-1-oxopropan-2-yl)oxy]-4-oxo-2-phenylchromen-5-yl}oxy)propanoate

Database IDs

• PubChem SID: 164241219
• PubChem CID: 3692110

CALCULATED PROPERTIES

• Acid pKa: 15.322265
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0373259
• LogD (pH = 7.4): 3.0373259
• Log P: 3.0373259
• Molar Refractivity: 110.5928 cm^3
• Polarizability: 42.943375 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds