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

• ChemBase ID: 214699
• Molecular Formular: C17H14O6
• Molecular Mass: 314.28946
• Monoisotopic Mass: 314.07903817
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OCC(=O)OC)c(ccc3)C
• Canonical SMILES: COC(=O)COc1cc(O)c2c(c1)oc1c(c2=O)cccc1C
• InChI: InChI=1S/C17H14O6/c1-9-4-3-5-11-16(20)15-12(18)6-10(22-8-14(19)21-2)7-13(15)23-17(9)11/h3-7,18H,8H2,1-2H3
• InChIKey: BMPSSKFVDNCMSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270609
• PubChem CID: 6236274

CALCULATED PROPERTIES

• Acid pKa: 9.518493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2856612
• LogD (pH = 7.4): 3.282436
• Log P: 3.2857025
• Molar Refractivity: 81.1553 cm^3
• Polarizability: 31.36491 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds