(6R)-4-methoxy-6-(2-phenylethenyl)-5,6-dihydro-2H-pyran-2-one

• ChemBase ID: 127973
• Molecular Formular: C14H14O3
• Molecular Mass: 230.25916
• Monoisotopic Mass: 230.09429431
• SMILES: COC1=CC(=O)O[C@H](C1)/C=C/c1ccccc1
• Canonical SMILES: COC1=CC(=O)O[C@H](C1)/C=C/c1ccccc1
• InChI: InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/t12-/m0/s1
• InChIKey: XEAQIWGXBXCYFX-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R)-4-methoxy-6-(2-phenylethenyl)-5,6-dihydro-2H-pyran-2-one
• IUPAC Traditional name: (6R)-4-methoxy-6-(2-phenylethenyl)-5,6-dihydropyran-2-one
• Synonyms: Kawain; Kavain

Database IDs

• CAS Number: 500-64-1
• PubChem SID: 162222289
• PubChem CID: 5281565
• KEGG ID: D08096
• Wikipedia Title: Kavain

CALCULATED PROPERTIES

• Polarizability: 25.37719 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.541492
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4327116
• LogD (pH = 7.4): 2.4327116
• Log P: 2.4327116
• Molar Refractivity: 67.3577 cm^3