3-[(4-ethenylphenyl)methoxy]-1-hydroxy-5-methyl-9H-xanthen-9-one

• ChemBase ID: 213424
• Molecular Formular: C23H18O4
• Molecular Mass: 358.38662
• Monoisotopic Mass: 358.12050906
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OCc1ccc(C=C)cc1)c(ccc3)C
• Canonical SMILES: C=Cc1ccc(cc1)COc1cc(O)c2c(c1)oc1c(c2=O)cccc1C
• InChI: InChI=1S/C23H18O4/c1-3-15-7-9-16(10-8-15)13-26-17-11-19(24)21-20(12-17)27-23-14(2)5-4-6-18(23)22(21)25/h3-12,24H,1,13H2,2H3
• InChIKey: YTOOYMDBQOUPGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-ethenylphenyl)methoxy]-1-hydroxy-5-methyl-9H-xanthen-9-one
• IUPAC Traditional name: 3-[(4-ethenylphenyl)methoxy]-1-hydroxy-5-methylxanthen-9-one

Database IDs

• PubChem SID: 164269334
• PubChem CID: 6236168

CALCULATED PROPERTIES

• Acid pKa: 9.525796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.1229596
• LogD (pH = 7.4): 6.1197877
• Log P: 6.123
• Molar Refractivity: 104.6005 cm^3
• Polarizability: 39.9798 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds