2-[(1-hydroxy-7-methoxy-9-oxo-9H-xanthen-3-yl)oxy]acetamide

• ChemBase ID: 219361
• Molecular Formular: C16H13NO6
• Molecular Mass: 315.27752
• Monoisotopic Mass: 315.07428714
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OCC(=O)N)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)c1c(o2)cc(cc1O)OCC(=O)N
• InChI: InChI=1S/C16H13NO6/c1-21-8-2-3-12-10(4-8)16(20)15-11(18)5-9(6-13(15)23-12)22-7-14(17)19/h2-6,18H,7H2,1H3,(H2,17,19)
• InChIKey: IGMOUSBPIGKCEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-hydroxy-7-methoxy-9-oxo-9H-xanthen-3-yl)oxy]acetamide
• IUPAC Traditional name: 2-[(1-hydroxy-7-methoxy-9-oxoxanthen-3-yl)oxy]acetamide

Database IDs

• PubChem SID: 164275271
• PubChem CID: 6221917

CALCULATED PROPERTIES

• Acid pKa: 9.515465
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6617315
• LogD (pH = 7.4): 1.6584839
• Log P: 1.6617731
• Molar Refractivity: 79.6304 cm^3
• Polarizability: 30.74616 Å^3
• Polar Surface Area: 108.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds