1-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethoxy]-9H-xanthen-9-one

• ChemBase ID: 209612
• Molecular Formular: C22H16O6
• Molecular Mass: 376.35884
• Monoisotopic Mass: 376.09468823
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OCC(=O)c1cc(OC)ccc1)cccc3
• Canonical SMILES: COc1cccc(c1)C(=O)COc1cc(O)c2c(c1)oc1c(c2=O)cccc1
• InChI: InChI=1S/C22H16O6/c1-26-14-6-4-5-13(9-14)18(24)12-27-15-10-17(23)21-20(11-15)28-19-8-3-2-7-16(19)22(21)25/h2-11,23H,12H2,1H3
• InChIKey: TWQPZNFOCLIDJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethoxy]-9H-xanthen-9-one
• IUPAC Traditional name: 1-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethoxy]xanthen-9-one

Database IDs

• PubChem SID: 164265522
• PubChem CID: 5741411

CALCULATED PROPERTIES

• Acid pKa: 9.522158
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.2229137
• LogD (pH = 7.4): 4.2197156
• Log P: 4.2229548
• Molar Refractivity: 101.6253 cm^3
• Polarizability: 39.119083 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds