5,7-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 119743
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: c12C(=O)CC(Oc1cc(cc2O)O)(C)C
• Canonical SMILES: Oc1cc2OC(C)(C)CC(=O)c2c(c1)O
• InChI: InChI=1S/C11H12O4/c1-11(2)5-8(14)10-7(13)3-6(12)4-9(10)15-11/h3-4,12-13H,5H2,1-2H3
• InChIKey: JFWGYKRUMPKNKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 5,7-dihydroxy-2,2-dimethyl-3H-1-benzopyran-4-one
• Synonyms: 5,7-dihydroxy-2,2-dimethylchroman-4-one

Database IDs

• CAS Number: 883-09-0
• PubChem SID: 162107889
• PubChem CID: 821362

CALCULATED PROPERTIES

• Acid pKa: 7.869521
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0497475
• LogD (pH = 7.4): 1.9249539
• Log P: 2.051585
• Molar Refractivity: 54.0831 cm^3
• Polarizability: 20.787178 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Classification: Derivatives & analogs of Natural Compounds