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

• ChemBase ID: 213864
• Molecular Formular: C16H12O7
• Molecular Mass: 316.26228
• Monoisotopic Mass: 316.05830272
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OCC(=O)O)c(OC)ccc3
• Canonical SMILES: COc1cccc2c1oc1cc(OCC(=O)O)cc(c1c2=O)O
• InChI: InChI=1S/C16H12O7/c1-21-11-4-2-3-9-15(20)14-10(17)5-8(22-7-13(18)19)6-12(14)23-16(9)11/h2-6,17H,7H2,1H3,(H,18,19)
• InChIKey: OMEIZLQZJMYPKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269774
• PubChem CID: 6221844

CALCULATED PROPERTIES

• Acid pKa: 2.297839
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.566251
• LogD (pH = 7.4): -1.0525135
• Log P: 2.4687157
• Molar Refractivity: 77.8082 cm^3
• Polarizability: 30.08672 Å^3
• Polar Surface Area: 102.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds