(1R,5S,7S,8R,9S)-8,9-dihydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one

• ChemBase ID: 306062
• Molecular Formular: C13H14O5
• Molecular Mass: 250.24726
• Monoisotopic Mass: 250.08412355
• SMILES: c1ccc(cc1)[C@H]1[C@H]([C@H]2[C@@H]([C@@H](O1)CC(=O)O2)O)O
• Canonical SMILES: O=C1C[C@@H]2O[C@H]([C@H]([C@H](O1)[C@@H]2O)O)c1ccccc1
• InChI: InChI=1S/C13H14O5/c14-9-6-8-10(15)13(18-9)11(16)12(17-8)7-4-2-1-3-5-7/h1-5,8,10-13,15-16H,6H2/t8-,10-,11+,12-,13+/m0/s1
• InChIKey: XIHDWURQMYWEBZ-AHRFKUBPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 129578-07-0

CALCULATED PROPERTIES

• Acid pKa: 12.737894
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28549406
• LogD (pH = 7.4): 0.2854921
• Log P: 0.2854941
• Molar Refractivity: 60.1758 cm^3
• Polarizability: 24.523638 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.