3,4-dihydroxy-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 59823
• Molecular Formular: C13H12O4
• Molecular Mass: 232.23198
• Monoisotopic Mass: 232.07355886
• SMILES: c12oc(=O)c3c(c1ccc(c2O)O)CCCC3
• Canonical SMILES: Oc1ccc2c(c1O)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C13H12O4/c14-10-6-5-8-7-3-1-2-4-9(7)13(16)17-12(8)11(10)15/h5-6,14-15H,1-4H2
• InChIKey: MXBLPWAUEWFCJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydroxy-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC Traditional name: 3,4-dihydroxy-7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• Synonyms: 3,4-dihydroxy-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one; 3,4-Dihydroxy-7,8,9,10-tetrahydro-6H-benzo[c]-chromen-6-one

Database IDs

• MDL Number: MFCD00229561
• PubChem SID: 162064586
• PubChem CID: 6006273

CALCULATED PROPERTIES

• Acid pKa: 7.9763913
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.945148
• LogD (pH = 7.4): 2.8452191
• Log P: 2.9465854
• Molar Refractivity: 61.5493 cm^3
• Polarizability: 23.570803 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