1,3-dihydroxy-9H-xanthen-9-one

• ChemBase ID: 59722
• Molecular Formular: C13H8O4
• Molecular Mass: 228.20022
• Monoisotopic Mass: 228.04225874
• SMILES: c12c(=O)c3c(oc1cc(cc2O)O)cccc3
• Canonical SMILES: Oc1cc(O)c2c(c1)oc1c(c2=O)cccc1
• InChI: InChI=1S/C13H8O4/c14-7-5-9(15)12-11(6-7)17-10-4-2-1-3-8(10)13(12)16/h1-6,14-15H
• InChIKey: GTHOERCJZSJGHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dihydroxy-9H-xanthen-9-one
• IUPAC Traditional name: 1,3-dihydroxyxanthen-9-one
• Synonyms: 1,3-Dihydroxy-9H-xanthen-9-one

Database IDs

• MDL Number: MFCD00800670
• PubChem SID: 162064485
• PubChem CID: 5488193

CALCULATED PROPERTIES

• Acid pKa: 6.463227
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9376335
• LogD (pH = 7.4): 2.01777
• Log P: 3.0025096
• Molar Refractivity: 60.7781 cm^3
• Polarizability: 23.203438 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false