1-hydroxy-5-methoxy-3-[(3-oxobutan-2-yl)oxy]-9H-xanthen-9-one

• ChemBase ID: 214030
• Molecular Formular: C18H16O6
• Molecular Mass: 328.31604
• Monoisotopic Mass: 328.09468823
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OC(C(=O)C)C)c(OC)ccc3
• Canonical SMILES: COc1cccc2c1oc1cc(OC(C(=O)C)C)cc(c1c2=O)O
• InChI: InChI=1S/C18H16O6/c1-9(19)10(2)23-11-7-13(20)16-15(8-11)24-18-12(17(16)21)5-4-6-14(18)22-3/h4-8,10,20H,1-3H3
• InChIKey: WFDOBTGMMVTVRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-5-methoxy-3-[(3-oxobutan-2-yl)oxy]-9H-xanthen-9-one
• IUPAC Traditional name: 1-hydroxy-5-methoxy-3-[(3-oxobutan-2-yl)oxy]xanthen-9-one

Database IDs

• PubChem SID: 164269940
• PubChem CID: 6221881

CALCULATED PROPERTIES

• Acid pKa: 9.507531
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.367063
• LogD (pH = 7.4): 3.3637557
• Log P: 3.3671055
• Molar Refractivity: 85.8532 cm^3
• Polarizability: 33.25695 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