(5S,8R,9R,10S)-2,2-dimethyl-1,3,6-trioxaspiro[4.5]decane-8,9,10-triol

• ChemBase ID: 304702
• Molecular Formular: C9H16O6
• Molecular Mass: 220.21974
• Monoisotopic Mass: 220.09468823
• SMILES: C1[C@H]([C@H]([C@@H]([C@]2(O1)COC(O2)(C)C)O)O)O
• Canonical SMILES: O[C@@H]1CO[C@@]2([C@H]([C@@H]1O)O)COC(O2)(C)C
• InChI: InChI=1S/C9H16O6/c1-8(2)14-4-9(15-8)7(12)6(11)5(10)3-13-9/h5-7,10-12H,3-4H2,1-2H3/t5-,6-,7+,9+/m1/s1
• InChIKey: NCPKAWHTYZABFG-JAKMQLQISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,8R,9R,10S)-2,2-dimethyl-1,3,6-trioxaspiro[4.5]decane-8,9,10-triol
• IUPAC Traditional name: (5S,8R,9R,10S)-2,2-dimethyl-1,3,6-trioxaspiro[4.5]decane-8,9,10-triol
• Synonyms: 1,2-O-Isopropylidene-β-D-fructopyranose

Database IDs

• CAS Number: 66900-93-4

CALCULATED PROPERTIES

• Acid pKa: 12.082473
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.0555748
• LogD (pH = 7.4): -1.0555837
• Log P: -1.0555747
• Molar Refractivity: 48.5678 cm^3
• Polarizability: 20.00014 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.

Product Information

• Purity: 98.5