(1R,5R,7S,8S)-8-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one

• ChemBase ID: 306035
• Molecular Formular: C13H14O4
• Molecular Mass: 234.24786
• Monoisotopic Mass: 234.08920893
• SMILES: c1ccc(cc1)[C@H]1[C@H]([C@@H]2C[C@H](O1)CC(=O)O2)O
• Canonical SMILES: O=C1C[C@@H]2C[C@H](O1)[C@@H]([C@@H](O2)c1ccccc1)O
• InChI: InChI=1S/C13H14O4/c14-11-7-9-6-10(17-11)12(15)13(16-9)8-4-2-1-3-5-8/h1-5,9-10,12-13,15H,6-7H2/t9?,10?,12-,13-/m0/s1
• InChIKey: ZPVLUTBGTWEMGV-HFCHRNICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R,7S,8S)-8-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
• IUPAC Traditional name: (1R,5R,7S,8S)-8-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
• Synonyms: 9-Deoxygoniopypyrone

Database IDs

• CAS Number: 136685-37-5

CALCULATED PROPERTIES

• Acid pKa: 13.081005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9757888
• LogD (pH = 7.4): 0.9757879
• Log P: 0.9757888
• Molar Refractivity: 59.0787 cm^3
• Polarizability: 23.86203 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.