(6R)-6-[(E)-2-phenylethenyl]-5,6-dihydro-2H-pyran-2-one

• ChemBase ID: 305875
• Molecular Formular: C13H12O2
• Molecular Mass: 200.23318
• Monoisotopic Mass: 200.08372962
• SMILES: c1cccc(c1)/C=C/[C@@H]1OC(=O)C=CC1
• Canonical SMILES: O=C1C=CC[C@@H](O1)/C=C/c1ccccc1
• InChI: InChI=1S/C13H12O2/c14-13-8-4-7-12(15-13)10-9-11-5-2-1-3-6-11/h1-6,8-10,12H,7H2/b10-9+/t12-/m1/s1
• InChIKey: RLGHFVLWYYVMQZ-BZYZDCJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R)-6-[(E)-2-phenylethenyl]-5,6-dihydro-2H-pyran-2-one
• IUPAC Traditional name: (6R)-6-[(E)-2-phenylethenyl]-5,6-dihydropyran-2-one
• Synonyms: (R)-(+)-Goniothalamin; Goniothalamin

Database IDs

• CAS Number: 17303-67-2

CALCULATED PROPERTIES

• Acid pKa: 17.338003
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2194326
• LogD (pH = 7.4): 3.2194326
• Log P: 3.2194326
• Molar Refractivity: 60.6038 cm^3
• Polarizability: 22.852814 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5