4-[(3-methoxyphenyl)methyl]oxolan-2-one

• ChemBase ID: 167708
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: c1c(cc(cc1)CC1CC(=O)OC1)OC
• Canonical SMILES: COc1cccc(c1)CC1COC(=O)C1
• InChI: InChI=1S/C12H14O3/c1-14-11-4-2-3-9(6-11)5-10-7-12(13)15-8-10/h2-4,6,10H,5,7-8H2,1H3
• InChIKey: WESGCSPEVZMPOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-methoxyphenyl)methyl]oxolan-2-one
• IUPAC Traditional name: 4-[(3-methoxyphenyl)methyl]oxolan-2-one
• Synonyms: Dihydro-3-[(3-methoxyphenyl)methyl]-2(3H)-furanone

Database IDs

• CAS Number: 187993-26-6
• PubChem SID: 162261841
• PubChem CID: 10889044

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9352255
• LogD (pH = 7.4): 1.9352255
• Log P: 1.9352255
• Molar Refractivity: 55.9389 cm^3
• Polarizability: 22.090164 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Oil

DETAILS

Toronto Research Chemicals - D449520

Use in the preparation of 4,5-diaryloxazole derivatives as prostaglandin I2 antagonist.