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

• ChemBase ID: 167756
• Molecular Formular: C12H18O6
• Molecular Mass: 258.26772
• Monoisotopic Mass: 258.1103383
• SMILES: [C@H]12C([C@H](OC1=O)[C@@H]1COC(O1)(C)C)OC(O2)(C)C
• Canonical SMILES: O=C1O[C@@H](C2[C@@H]1OC(O2)(C)C)[C@@H]1COC(O1)(C)C
• InChI: InChI=1S/C12H18O6/c1-11(2)14-5-6(16-11)7-8-9(10(13)15-7)18-12(3,4)17-8/h6-9H,5H2,1-4H3/t6-,7+,8?,9+/m0/s1
• InChIKey: OFZPAXSEAVOAKB-QRDCSKFFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-one
• IUPAC Traditional name: (3aR,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
• Synonyms: 2,3:5,6-Bis-O-(1-methylethylidene)-L-gulonic Acid γ-Lactone; 2,3:5,6-Di-O-isopropylidene-L-gulono-1,4-lactone; 2,3:5,6-Di-O-isopropylidene-L-gulonolactone

Database IDs

• CAS Number: 7306-64-1
• PubChem SID: 162261889
• PubChem CID: 71316214

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.65957606
• LogD (pH = 7.4): 0.65957606
• Log P: 0.65957606
• Molar Refractivity: 59.1928 cm^3
• Polarizability: 24.3432 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Methanol
• Apperance: White Solid
• Melting Point: 147-149°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D458500

A useful synthetic intermediate for carbohydrate synthesis.