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

• ChemBase ID: 263978
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: c12c(c(cc(c2)C)OC)OCCC1=O
• Canonical SMILES: COc1cc(C)cc2c1OCCC2=O
• InChI: InChI=1S/C11H12O3/c1-7-5-8-9(12)3-4-14-11(8)10(6-7)13-2/h5-6H,3-4H2,1-2H3
• InChIKey: JYUOURGVKXGUKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-6-methyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 8-methoxy-6-methyl-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 8-methoxy-6-methyl-3,4-dihydro-2H-1-benzopyran-4-one

Database IDs

• MDL Number: MFCD11207518
• PubChem SID: 164319888
• PubChem CID: 21390983

CALCULATED PROPERTIES

• Acid pKa: 14.304701
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6673139
• LogD (pH = 7.4): 1.6673139
• Log P: 1.6673139
• Molar Refractivity: 52.5687 cm^3
• Polarizability: 20.14447 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.244

Product Information

• Purity: 95%