(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol

• ChemBase ID: 103358
• Molecular Formular: C12H20O6
• Molecular Mass: 260.2836
• Monoisotopic Mass: 260.12598836
• SMILES: O1C(O[C@H]2O[C@H]([C@@H]3OC(OC3)(C)C)[C@H](O)[C@@H]12)(C)C
• Canonical SMILES: O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C
• InChI: InChI=1S/C12H20O6/c1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9/h6-10,13H,5H2,1-4H3/t6-,7+,8-,9-,10-/m1/s1
• InChIKey: KEJGAYKWRDILTF-JDDHQFAOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol
• IUPAC Traditional name: (3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
• Synonyms: Diacetone-D-glucose; D-Glucose diacetonide; 1,2:5,6-DI-O-ISOPROPYLIDENE-α-D-GLUCOFURANOSE

Database IDs

• CAS Number: 582-52-5
• EC Number: 209-486-0
• PubChem SID: 162090420
• PubChem CID: 7067560

CALCULATED PROPERTIES

• Acid pKa: 12.956559
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.47231
• LogD (pH = 7.4): 0.4723088
• Log P: 0.47231
• Molar Refractivity: 60.3374 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

• Melting Point: 107-109°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: LZ4958000