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

• ChemBase ID: 214273
• Molecular Formular: C17H14O7
• Molecular Mass: 330.28886
• Monoisotopic Mass: 330.07395279
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OCC(=O)OC)c(OC)ccc3
• Canonical SMILES: COC(=O)COc1cc(O)c2c(c1)oc1c(c2=O)cccc1OC
• InChI: InChI=1S/C17H14O7/c1-21-12-5-3-4-10-16(20)15-11(18)6-9(23-8-14(19)22-2)7-13(15)24-17(10)12/h3-7,18H,8H2,1-2H3
• InChIKey: VGYCEBFMEABZDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270183
• PubChem CID: 6221932

CALCULATED PROPERTIES

• Acid pKa: 9.508469
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6145675
• LogD (pH = 7.4): 2.6112673
• Log P: 2.6146097
• Molar Refractivity: 82.5773 cm^3
• Polarizability: 32.154663 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds