2,3-dihydroxy-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 59822
• Molecular Formular: C13H12O4
• Molecular Mass: 232.23198
• Monoisotopic Mass: 232.07355886
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(c(c3)O)O
• Canonical SMILES: Oc1cc2oc(=O)c3c(c2cc1O)CCCC3
• InChI: InChI=1S/C13H12O4/c14-10-5-9-7-3-1-2-4-8(7)13(16)17-12(9)6-11(10)15/h5-6,14-15H,1-4H2
• InChIKey: BYWQENRDUAFAAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxy-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC Traditional name: 2,3-dihydroxy-7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• Synonyms: 2,3-Dihydroxy-7,8,9,10-tetrahydro-6H-benzo[c]-chromen-6-one; 2,3-dihydroxy-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one

Database IDs

• MDL Number: MFCD00488338
• PubChem SID: 162064585
• PubChem CID: 5453495

CALCULATED PROPERTIES

• Acid pKa: 7.846577
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2946484
• LogD (pH = 7.4): 2.164903
• Log P: 2.2965856
• Molar Refractivity: 61.5493 cm^3
• Polarizability: 23.568449 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