1,3-dihydroxy-12H-5-oxatetraphen-12-one

• ChemBase ID: 59966
• Molecular Formular: C17H10O4
• Molecular Mass: 278.2589
• Monoisotopic Mass: 278.0579088
• SMILES: c12c(=O)c3c(oc1cc(cc2O)O)ccc1c3cccc1
• Canonical SMILES: Oc1cc(O)c2c(c1)oc1c(c2=O)c2ccccc2cc1
• InChI: InChI=1S/C17H10O4/c18-10-7-12(19)16-14(8-10)21-13-6-5-9-3-1-2-4-11(9)15(13)17(16)20/h1-8,18-19H
• InChIKey: DPSVULZFFRWBMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dihydroxy-12H-5-oxatetraphen-12-one
• IUPAC Traditional name: 1,3-dihydroxy-5-oxatetraphen-12-one
• Synonyms: 9,11-Dihydroxy-12H-benzo[a]xanthen-12-one

Database IDs

• MDL Number: MFCD13969028
• PubChem SID: 162064729
• PubChem CID: 15710211

CALCULATED PROPERTIES

• Acid pKa: 6.4506974
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9279711
• LogD (pH = 7.4): 2.998605
• Log P: 3.9919863
• Molar Refractivity: 77.2283 cm^3
• Polarizability: 30.700714 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