5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-one

• ChemBase ID: 131699
• Molecular Formular: C12H18O6
• Molecular Mass: 258.26772
• Monoisotopic Mass: 258.1103383
• SMILES: CC1(OCC(O1)C1C(=O)C2C(O1)OC(O2)(C)C)C
• Canonical SMILES: O=C1C(OC2C1OC(O2)(C)C)C1COC(O1)(C)C
• InChI: InChI=1S/C12H18O6/c1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9/h6,8-10H,5H2,1-4H3
• InChIKey: QSRFRZJIRAOQSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-one
• IUPAC Traditional name: 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-one
• Synonyms: 1,2:5,6-Di-O-isopropylidene-α-D-ribo-3-hexofuranosulose

Database IDs

• CAS Number: 2847-00-9
• MDL Number: MFCD00040456
• PubChem SID: 162225976
• PubChem CID: 360941

CALCULATED PROPERTIES

• Acid pKa: 16.14366
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0874861
• LogD (pH = 7.4): 1.0874861
• Log P: 1.0874861
• Molar Refractivity: 59.5707 cm^3
• Polarizability: 24.3432 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 1
• 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
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - D2901

Quality
May contain some keto form.