[(2R,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methanol

• ChemBase ID: 167766
• Molecular Formular: C12H20O6
• Molecular Mass: 260.2836
• Monoisotopic Mass: 260.12598836
• SMILES: [C@H]12C([C@H]3[C@@](O1)(OC(O3)(C)C)CO)OC(OC2)(C)C
• Canonical SMILES: OC[C@]12O[C@@H]3C([C@@H]2OC(O1)(C)C)OC(OC3)(C)C
• InChI: InChI=1S/C12H20O6/c1-10(2)14-5-7-8(16-10)9-12(6-13,15-7)18-11(3,4)17-9/h7-9,13H,5-6H2,1-4H3/t7-,8?,9+,12-/m0/s1
• InChIKey: GQXSDDHYUVYJCQ-VFEWOTPESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.0^2,^6]dodecan-6-yl]methanol
• IUPAC Traditional name: [(2R,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.0^2,^6]dodecan-6-yl]methanol
• Synonyms: 2,3:4,6-Bis-O-(1-methylethylidene)-α-L-sorbofuranose; 2,3:4,6-Di-O-isopropylidene-L-sorbose; Di-O-Isopropylidene-L-sorbose; Diacetone L-Sorbose; Diacetone Sorbose; Sorbose Diacetonide; NSC 23815; 2,3:4,6-Di-O-isopropylidene-α-L-sorbofuranose

Database IDs

• CAS Number: 17682-70-1
• PubChem SID: 162261899
• PubChem CID: 24802102

CALCULATED PROPERTIES

• Acid pKa: 13.496955
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.64684993
• LogD (pH = 7.4): 0.6468496
• Log P: 0.64684993
• Molar Refractivity: 60.7748 cm^3
• Polarizability: 24.877773 Å^3
• Polar Surface Area: 66.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane
• Apperance: White Crytalline Solid
• Melting Point: 55-65°C