1,3-bis(2-oxopropoxy)-9H-xanthen-9-one

• ChemBase ID: 209017
• Molecular Formular: C19H16O6
• Molecular Mass: 340.32674
• Monoisotopic Mass: 340.09468823
• SMILES: c12c(=O)c3c(oc1cc(cc2OCC(=O)C)OCC(=O)C)cccc3
• Canonical SMILES: CC(=O)COc1cc(OCC(=O)C)cc2c1c(=O)c1c(o2)cccc1
• InChI: InChI=1S/C19H16O6/c1-11(20)9-23-13-7-16(24-10-12(2)21)18-17(8-13)25-15-6-4-3-5-14(15)19(18)22/h3-8H,9-10H2,1-2H3
• InChIKey: JCHOUZGCHUGIDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(2-oxopropoxy)-9H-xanthen-9-one
• IUPAC Traditional name: 1,3-bis(2-oxopropoxy)xanthen-9-one

Database IDs

• PubChem SID: 164264927
• PubChem CID: 4835056

CALCULATED PROPERTIES

• Acid pKa: 17.97613
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2595153
• LogD (pH = 7.4): 2.2595153
• Log P: 2.2595153
• Molar Refractivity: 89.0141 cm^3
• Polarizability: 34.56204 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