6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 285653
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: c12C(=O)CC(Oc1ccc(c2)OC)(C)C
• Canonical SMILES: COc1ccc2c(c1)C(=O)CC(O2)(C)C
• InChI: InChI=1S/C12H14O3/c1-12(2)7-10(13)9-6-8(14-3)4-5-11(9)15-12/h4-6H,7H2,1-3H3
• InChIKey: ZCZUDOBLRMXOGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 6-methoxy-2,2-dimethyl-3H-1-benzopyran-4-one
• Synonyms: 6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

Database IDs

• MDL Number: MFCD15527094
• PubChem SID: 180671184
• PubChem CID: 12531626

CALCULATED PROPERTIES

• Acid pKa: 14.83865
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8510443
• LogD (pH = 7.4): 1.8510443
• Log P: 1.8510443
• Molar Refractivity: 56.5845 cm^3
• Polarizability: 22.0554 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.783

Product Information

• Purity: 95%