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

• ChemBase ID: 59691
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OC)(C)C
• Canonical SMILES: COc1cc2OC(C)(C)CC(=O)c2c(c1)O
• InChI: InChI=1S/C12H14O4/c1-12(2)6-9(14)11-8(13)4-7(15-3)5-10(11)16-12/h4-5,13H,6H2,1-3H3
• InChIKey: SBXQRIDZIXLNSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 5-hydroxy-7-methoxy-2,2-dimethyl-3H-1-benzopyran-4-one
• Synonyms: 5-Hydroxy-7-methoxy-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one; 5-hydroxy-7-methoxy-2,2-dimethylchroman-4-one

Database IDs

• MDL Number: MFCD02113685
• PubChem SID: 162064454
• PubChem CID: 573572

CALCULATED PROPERTIES

• Acid pKa: 9.893389
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1974616
• LogD (pH = 7.4): 2.1960979
• Log P: 2.197479
• Molar Refractivity: 58.5654 cm^3
• Polarizability: 22.687872 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds