methyl 2-[(1-hydroxy-9-oxo-9H-xanthen-3-yl)oxy]acetate

• ChemBase ID: 208032
• Molecular Formular: C16H12O6
• Molecular Mass: 300.26288
• Monoisotopic Mass: 300.0633881
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OCC(=O)OC)cccc3
• Canonical SMILES: COC(=O)COc1cc(O)c2c(c1)oc1c(c2=O)cccc1
• InChI: InChI=1S/C16H12O6/c1-20-14(18)8-21-9-6-11(17)15-13(7-9)22-12-5-3-2-4-10(12)16(15)19/h2-7,17H,8H2,1H3
• InChIKey: ORWIPODJYWLODD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(1-hydroxy-9-oxo-9H-xanthen-3-yl)oxy]acetate
• IUPAC Traditional name: methyl 2-[(1-hydroxy-9-oxoxanthen-3-yl)oxy]acetate

Database IDs

• PubChem SID: 164263942
• PubChem CID: 6216559

CALCULATED PROPERTIES

• Acid pKa: 9.51925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7722397
• LogD (pH = 7.4): 2.76902
• Log P: 2.772281
• Molar Refractivity: 76.1141 cm^3
• Polarizability: 29.606434 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds