5,7-dihydroxy-3,4-dimethyl-2H-chromen-2-one

• ChemBase ID: 59744
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2O)O)C
• Canonical SMILES: Oc1cc(O)c2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C11H10O4/c1-5-6(2)11(14)15-9-4-7(12)3-8(13)10(5)9/h3-4,12-13H,1-2H3
• InChIKey: YWBBXTBWPUJUMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-3,4-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 5,7-dihydroxy-3,4-dimethylchromen-2-one
• Synonyms: 5,7-Dihydroxy-3,4-dimethyl-2H-chromen-2-one

Database IDs

• MDL Number: MFCD05997333
• PubChem SID: 162064507
• PubChem CID: 5428530

CALCULATED PROPERTIES

• Acid pKa: 7.4123793
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8659258
• LogD (pH = 7.4): 1.5701674
• Log P: 1.8711741
• Molar Refractivity: 54.1495 cm^3
• Polarizability: 20.620615 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

Product Information

• Classification: Derivatives & analogs of Natural Compounds