6,7-dimethoxy-3,4-dihydro-1H-2-benzopyran-3-one

• ChemBase ID: 80864
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: O1C(=O)Cc2c(cc(c(c2)OC)OC)C1
• Canonical SMILES: COc1cc2CC(=O)OCc2cc1OC
• InChI: InChI=1S/C11H12O4/c1-13-9-3-7-5-11(12)15-6-8(7)4-10(9)14-2/h3-4H,5-6H2,1-2H3
• InChIKey: XEZRPKWKRMROBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-3,4-dihydro-1H-2-benzopyran-3-one
• IUPAC Traditional name: 6,7-dimethoxy-1,4-dihydro-2-benzopyran-3-one
• Synonyms: 6,7-Dimethoxy-1,4-dihydro-3H-isochromen-3-one

Database IDs

• CAS Number: 16135-41-4
• MDL Number: MFCD00011571
• PubChem SID: 162067983
• PubChem CID: 335610

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.192773
• LogD (pH = 7.4): 1.192773
• Log P: 1.192773
• Molar Refractivity: 53.6157 cm^3
• Polarizability: 20.949547 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Classification: Derivatives & analogs of Natural Compounds