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

• ChemBase ID: 209577
• Molecular Formular: C15H10O6
• Molecular Mass: 286.2363
• Monoisotopic Mass: 286.04773804
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OCC(=O)O)cccc3
• Canonical SMILES: OC(=O)COc1cc(O)c2c(c1)oc1c(c2=O)cccc1
• InChI: InChI=1S/C15H10O6/c16-10-5-8(20-7-13(17)18)6-12-14(10)15(19)9-3-1-2-4-11(9)21-12/h1-6,16H,7H2,(H,17,18)
• InChIKey: JZQZYHHISUPRLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265487
• PubChem CID: 6216753

CALCULATED PROPERTIES

• Acid pKa: 2.474799
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2809538
• LogD (pH = 7.4): -0.88911116
• Log P: 2.626387
• Molar Refractivity: 71.345 cm^3
• Polarizability: 27.534288 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