(3aR,6S,7R,7aS)-2,2,5',5'-tetramethyl-tetrahydro-2H-spiro[[1,3]dioxolo[4,5-c]pyran-6,2'-[1,4]dioxolane]-7-ol

• ChemBase ID: 107847
• Molecular Formular: C12H20O6
• Molecular Mass: 260.2836
• Monoisotopic Mass: 260.12598836
• SMILES: CC1(C)OC[C@]2(OC[C@H]3OC(C)(C)O[C@H]3[C@H]2O)O1
• Canonical SMILES: O[C@@H]1[C@@H]2OC(O[C@@H]2CO[C@@]21COC(O2)(C)C)(C)C
• InChI: InChI=1S/C12H20O6/c1-10(2)15-6-12(18-10)9(13)8-7(5-14-12)16-11(3,4)17-8/h7-9,13H,5-6H2,1-4H3/t7-,8-,9-,12+/m1/s1
• InChIKey: NFHXOQDPQIQPKT-HNBLOZHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6S,7R,7aS)-2,2,5',5'-tetramethyl-tetrahydro-2H-spiro[[1,3]dioxolo[4,5-c]pyran-6,2'-[1,4]dioxolane]-7-ol
• IUPAC Traditional name: (3aR,6S,7R,7aS)-2,2,5',5'-tetramethyl-tetrahydrospiro[[1,3]dioxolo[4,5-c]pyran-6,2'-[1,4]dioxolane]-7-ol
• Synonyms: 1,2,4,5-DIISOPROPYLIDENE-D-FRUCTOSE

Database IDs

• CAS Number: 18422-54-3
• PubChem SID: 162089110
• PubChem CID: 11777374

CALCULATED PROPERTIES

• Acid pKa: 12.152177
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6468498
• LogD (pH = 7.4): 0.64684224
• Log P: 0.64684993
• Molar Refractivity: 60.7748 cm^3
• Polarizability: 24.877773 Å^3
• Polar Surface Area: 66.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05205196

MP Biomedicals Rare Chemical collection