(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl][(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol

• ChemBase ID: 167759
• Molecular Formular: C12H22O6
• Molecular Mass: 262.29948
• Monoisotopic Mass: 262.14163842
• SMILES: [C@@H]1([C@H](O)[C@H]2COC(O2)(C)C)OC(O[C@@H]1CO)(C)C
• Canonical SMILES: OC[C@H]1OC(O[C@H]1[C@@H]([C@H]1COC(O1)(C)C)O)(C)C
• InChI: InChI=1S/C12H22O6/c1-11(2)15-6-8(17-11)9(14)10-7(5-13)16-12(3,4)18-10/h7-10,13-14H,5-6H2,1-4H3/t7-,8-,9-,10-/m1/s1
• InChIKey: CKMMCZAVXJINCZ-ZYUZMQFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl][(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
• IUPAC Traditional name: (R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl][(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
• Synonyms: 1,2:4,5-Bis-O-(1-methylethylidene)-D-mannitol; NSC 93066; 1,2:4,5-Di-O-isopropylidene-D-mannitol

Database IDs

• CAS Number: 3969-61-7
• PubChem SID: 162261892
• PubChem CID: 11644635

CALCULATED PROPERTIES

• Acid pKa: 13.032782
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.32516962
• LogD (pH = 7.4): -0.32517064
• Log P: -0.32516962
• Molar Refractivity: 62.8176 cm^3
• Polarizability: 25.514626 Å^3
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 50-51°C

Safety Information

• Storage Condition: -20°C Freezer