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

• ChemBase ID: 167710
• Molecular Formular: C19H20O4
• Molecular Mass: 312.3597
• Monoisotopic Mass: 312.13615912
• SMILES: c1(c(ccc(c1)CC1CC(=O)OC1)OCc1ccccc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)CC1COC(=O)C1
• InChI: InChI=1S/C19H20O4/c1-21-18-10-15(9-16-11-19(20)23-13-16)7-8-17(18)22-12-14-5-3-2-4-6-14/h2-8,10,16H,9,11-13H2,1H3
• InChIKey: FKRJBUYHQOXRCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(benzyloxy)-3-methoxyphenyl]methyl}oxolan-2-one
• IUPAC Traditional name: 4-{[4-(benzyloxy)-3-methoxyphenyl]methyl}oxolan-2-one
• Synonyms: Dihydro-4-[[3-methoxy-4-(phenylmethoxy)phenyl]methyl]-2(3H)-furanone; (±)-Dihydro-4-[[3-methoxy-4-(phenylmethoxy)phenyl]methyl]-2(3H)-furanone

Database IDs

• CAS Number: 92831-74-8
• PubChem SID: 162261843
• PubChem CID: 13963119

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5020273
• LogD (pH = 7.4): 3.5020273
• Log P: 3.5020273
• Molar Refractivity: 87.0147 cm^3
• Polarizability: 34.195007 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Solid

DETAILS

Toronto Research Chemicals - D449530

Used in the preparation of many biologically active ligands.

REFERENCES

• Khamlach, M. et al.; Tetrahedron 48, 10115 (1992)