7-methoxy-4,4-dimethyl-3,4-dihydro-1H-2-benzopyran-1,3-dione

• ChemBase ID: 795900
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: C1(=O)C(c2ccc(cc2C(=O)O1)OC)(C)C
• Canonical SMILES: COc1ccc2c(c1)C(=O)OC(=O)C2(C)C
• InChI: InChI=1S/C12H12O4/c1-12(2)9-5-4-7(15-3)6-8(9)10(13)16-11(12)14/h4-6H,1-3H3
• InChIKey: XAFPBWJMFWANOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-4,4-dimethyl-3,4-dihydro-1H-2-benzopyran-1,3-dione
• IUPAC Traditional name: 7-methoxy-4,4-dimethyl-2-benzopyran-1,3-dione
• Synonyms: 7-Methoxy-4,4-diMethylisochroMan-1,3-dione

Database IDs

• CAS Number: 55974-25-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3440783
• LogD (pH = 7.4): 2.3440783
• Log P: 2.3440783
• Molar Refractivity: 56.9551 cm^3
• Polarizability: 22.160934 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%