1,3-bis[(3-oxobutan-2-yl)oxy]-9H-xanthen-9-one

• ChemBase ID: 210564
• Molecular Formular: C21H20O6
• Molecular Mass: 368.3799
• Monoisotopic Mass: 368.12598836
• SMILES: c12c(=O)c3c(oc1cc(cc2OC(C(=O)C)C)OC(C(=O)C)C)cccc3
• Canonical SMILES: CC(=O)C(Oc1cc(OC(C(=O)C)C)cc2c1c(=O)c1c(o2)cccc1)C
• InChI: InChI=1S/C21H20O6/c1-11(22)13(3)25-15-9-18(26-14(4)12(2)23)20-19(10-15)27-17-8-6-5-7-16(17)21(20)24/h5-10,13-14H,1-4H3
• InChIKey: LJIJXYYMPSFBML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266474
• PubChem CID: 4836812

CALCULATED PROPERTIES

• Acid pKa: 17.85596
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.397044
• LogD (pH = 7.4): 3.397044
• Log P: 3.397044
• Molar Refractivity: 98.0019 cm^3
• Polarizability: 38.232502 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds