7-hydroxy-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione

• ChemBase ID: 34309
• Molecular Formular: C12H6O4
• Molecular Mass: 214.17364
• Monoisotopic Mass: 214.02660867
• SMILES: c1cc2c3c(c1)cc(cc3C(=O)OC2=O)O
• Canonical SMILES: Oc1cc2cccc3c2c(c1)C(=O)OC3=O
• InChI: InChI=1S/C12H6O4/c13-7-4-6-2-1-3-8-10(6)9(5-7)12(15)16-11(8)14/h1-5,13H
• InChIKey: FKVNZFAMXGMPOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione; 11-hydroxy-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• IUPAC Traditional name: 7-hydroxy-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione; 11-hydroxy-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• Synonyms: 5-Hydroxy-1H,3H-benzo[de]isochromene-1,3-dione; 5-hydroxybenzo[de]isochromene-1,3-dione

Database IDs

• CAS Number: 23204-36-6
• MDL Number: MFCD00059759
• PubChem SID: 160997616
• PubChem CID: 598539

CALCULATED PROPERTIES

• Acid pKa: 8.3648405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1079068
• LogD (pH = 7.4): 2.0641136
• Log P: 2.108495
• Molar Refractivity: 55.7961 cm^3
• Polarizability: 22.177847 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false