(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-ol

• ChemBase ID: 111748
• Molecular Formular: C12H20O6
• Molecular Mass: 260.2836
• Monoisotopic Mass: 260.12598836
• SMILES: O1[C@@H]([C@@H]2OC(O[C@@H]2[C@H]1O)(C)C)[C@@H]1OC(OC1)(C)C
• Canonical SMILES: O[C@H]1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)[C@H]1COC(O1)(C)C
• InChI: InChI=1S/C12H20O6/c1-11(2)14-5-6(16-11)7-8-9(10(13)15-7)18-12(3,4)17-8/h6-10,13H,5H2,1-4H3/t6-,7-,8+,9+,10+/m1/s1
• InChIKey: JWWCLCNPTZHVLF-ZJDVBMNYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-ol
• IUPAC Traditional name: (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
• Synonyms: 2,3-5,6-DI-O-ISOPROPYLIDENE-α-D-MANNOFURANOSE

Database IDs

• CAS Number: 14131-84-1
• PubChem SID: 162096783
• PubChem CID: 7157188

CALCULATED PROPERTIES

• Acid pKa: 11.336936
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.47230938
• LogD (pH = 7.4): 0.47225985
• Log P: 0.47231
• Molar Refractivity: 60.3374 cm^3
• Polarizability: 24.877773 Å^3
• Polar Surface Area: 66.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05220739

MP Biomedicals Rare Chemical collection