2-[(1-hydroxy-5-methyl-9-oxo-9H-xanthen-3-yl)oxy]acetic acid

• ChemBase ID: 213953
• Molecular Formular: C16H12O6
• Molecular Mass: 300.26288
• Monoisotopic Mass: 300.0633881
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OCC(=O)O)c(ccc3)C
• Canonical SMILES: OC(=O)COc1cc(O)c2c(c1)oc1c(c2=O)cccc1C
• InChI: InChI=1S/C16H12O6/c1-8-3-2-4-10-15(20)14-11(17)5-9(21-7-13(18)19)6-12(14)22-16(8)10/h2-6,17H,7H2,1H3,(H,18,19)
• InChIKey: XJDPNXFTYFNUHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-hydroxy-5-methyl-9-oxo-9H-xanthen-3-yl)oxy]acetic acid
• IUPAC Traditional name: [(1-hydroxy-5-methyl-9-oxoxanthen-3-yl)oxy]acetic acid

Database IDs

• PubChem SID: 164269863
• PubChem CID: 6221860

CALCULATED PROPERTIES

• Acid pKa: 2.470622
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.22929427
• LogD (pH = 7.4): -0.37585586
• Log P: 3.1398084
• Molar Refractivity: 76.3862 cm^3
• Polarizability: 29.290392 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds