2,2,5',5'-tetramethyl-tetrahydro-2H-spiro[[1,3]dioxolo[4,5-c]pyran-6,2'-[1,4]dioxolane]-7-ol

• ChemBase ID: 131487
• Molecular Formular: C12H20O6
• Molecular Mass: 260.2836
• Monoisotopic Mass: 260.12598836
• SMILES: CC1(OCC2(O1)C(C1C(CO2)OC(O1)(C)C)O)C
• Canonical SMILES: OC1C2OC(OC2COC21COC(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
• InChIKey: NFHXOQDPQIQPKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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: 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-Di-O-isopropylidene-β-D-psicopyranose

Database IDs

• CAS Number: 18422-54-3
• MDL Number: MFCD00069733
• PubChem SID: 162225765; 24894060
• PubChem CID: 30336

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

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter