[(3aS,4R,6S,7R,7aS)-6,7-dimethoxy-2,2-dimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol

• ChemBase ID: 173838
• Molecular Formular: C11H20O6
• Molecular Mass: 248.2729
• Monoisotopic Mass: 248.12598836
• SMILES: O1[C@@H]([C@H]([C@@H]2[C@H]([C@@H]1CO)OC(O2)(C)C)OC)OC
• Canonical SMILES: CO[C@H]1O[C@@H](CO)[C@H]2[C@@H]([C@@H]1OC)OC(O2)(C)C
• InChI: InChI=1S/C11H20O6/c1-11(2)16-7-6(5-12)15-10(14-4)9(13-3)8(7)17-11/h6-10,12H,5H2,1-4H3/t6-,7+,8+,9-,10+/m1/s1
• InChIKey: RSBZJCMJEKADSW-KBDSZGMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aS,4R,6S,7R,7aS)-6,7-dimethoxy-2,2-dimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
• IUPAC Traditional name: [(3aS,4R,6S,7R,7aS)-6,7-dimethoxy-2,2-dimethyl-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methanol
• Synonyms: Methyl 2-O-Methyl-3,4-O-(1-methylethylidene)-α-D-galactopyranoside; Methyl 3,4-O-Isopropylidene-2-O-methyl-α-D-galactopyranoside

Database IDs

• CAS Number: 34698-22-1
• PubChem SID: 164229748
• PubChem CID: 54282992

CALCULATED PROPERTIES

• Acid pKa: 14.582555
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.056138404
• LogD (pH = 7.4): 0.056138378
• Log P: 0.056138404
• Molar Refractivity: 57.6328 cm^3
• Polarizability: 23.762083 Å^3
• Polar Surface Area: 66.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Solid