methyl 4-{[(1-hydroxy-5-methyl-9-oxo-9H-xanthen-3-yl)oxy]methyl}benzoate

• ChemBase ID: 212506
• Molecular Formular: C23H18O6
• Molecular Mass: 390.38542
• Monoisotopic Mass: 390.1103383
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OCc1ccc(C(=O)OC)cc1)c(ccc3)C
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1cc(O)c2c(c1)oc1c(c2=O)cccc1C
• InChI: InChI=1S/C23H18O6/c1-13-4-3-5-17-21(25)20-18(24)10-16(11-19(20)29-22(13)17)28-12-14-6-8-15(9-7-14)23(26)27-2/h3-11,24H,12H2,1-2H3
• InChIKey: VLSGSACLFIAQMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(1-hydroxy-5-methyl-9-oxo-9H-xanthen-3-yl)oxy]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(1-hydroxy-5-methyl-9-oxoxanthen-3-yl)oxy]methyl}benzoate

Database IDs

• PubChem SID: 164268416
• PubChem CID: 6235829

CALCULATED PROPERTIES

• Acid pKa: 9.525796
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.3897347
• LogD (pH = 7.4): 5.386563
• Log P: 5.3897753
• Molar Refractivity: 106.9395 cm^3
• Polarizability: 40.88602 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds