3-(3,4-dimethoxyphenyl)-1-{7-oxabicyclo[4.1.0]heptan-1-yl}prop-2-en-1-one

• ChemBase ID: 84990
• Molecular Formular: C17H20O4
• Molecular Mass: 288.3383
• Monoisotopic Mass: 288.13615912
• SMILES: O1C2(C1CCCC2)C(=O)/C=C/c1ccc(c(c1)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)C23CCCCC3O2)ccc1OC
• InChI: InChI=1S/C17H20O4/c1-19-13-8-6-12(11-14(13)20-2)7-9-15(18)17-10-4-3-5-16(17)21-17/h6-9,11,16H,3-5,10H2,1-2H3
• InChIKey: QUUNKNVMAVPMIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-1-{7-oxabicyclo[4.1.0]heptan-1-yl}prop-2-en-1-one
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-1-{7-oxabicyclo[4.1.0]heptan-1-yl}prop-2-en-1-one
• Synonyms: 3-(3,4-dimethoxyphenyl)-1-perhydro-1-benzoxiren-1-ylprop-2-en-1-one

Database IDs

• MDL Number: MFCD00220481
• PubChem SID: 162072106
• PubChem CID: 5712153

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4473388
• LogD (pH = 7.4): 3.4473388
• Log P: 3.4473388
• Molar Refractivity: 80.145 cm^3
• Polarizability: 31.078579 Å^3
• Polar Surface Area: 48.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true