methyl 4-{[(1-hydroxy-9-oxo-9H-xanthen-3-yl)oxy]methyl}benzoate

• ChemBase ID: 209566
• Molecular Formular: C22H16O6
• Molecular Mass: 376.35884
• Monoisotopic Mass: 376.09468823
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OCc1ccc(C(=O)OC)cc1)cccc3
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1cc(O)c2c(c1)oc1c(c2=O)cccc1
• InChI: InChI=1S/C22H16O6/c1-26-22(25)14-8-6-13(7-9-14)12-27-15-10-17(23)20-19(11-15)28-18-5-3-2-4-16(18)21(20)24/h2-11,23H,12H2,1H3
• InChIKey: YVSFWAAIBQVHKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(1-hydroxy-9-oxo-9H-xanthen-3-yl)oxy]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(1-hydroxy-9-oxoxanthen-3-yl)oxy]methyl}benzoate

Database IDs

• PubChem SID: 164265476
• PubChem CID: 5741324

CALCULATED PROPERTIES

• Acid pKa: 9.526552
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.876313
• LogD (pH = 7.4): 4.873147
• Log P: 4.8763537
• Molar Refractivity: 101.8983 cm^3
• Polarizability: 39.122707 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds