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

• ChemBase ID: 214248
• Molecular Formular: C16H13NO6
• Molecular Mass: 315.27752
• Monoisotopic Mass: 315.07428714
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OCC(=O)N)c(OC)ccc3
• Canonical SMILES: COc1cccc2c1oc1cc(OCC(=O)N)cc(c1c2=O)O
• InChI: InChI=1S/C16H13NO6/c1-21-11-4-2-3-9-15(20)14-10(18)5-8(22-7-13(17)19)6-12(14)23-16(9)11/h2-6,18H,7H2,1H3,(H2,17,19)
• InChIKey: FKBJEZODKOWZPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270158
• PubChem CID: 6221929

CALCULATED PROPERTIES

• Acid pKa: 9.509968
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.661731
• LogD (pH = 7.4): 1.6584421
• Log P: 1.6617731
• Molar Refractivity: 79.6304 cm^3
• Polarizability: 30.74826 Å^3
• Polar Surface Area: 108.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds