CAS 20880-92-6|2,3:4,5-Di-O-isopropylidene-β-D-fructopyranose|D-Fructopyranose diacetonide|[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0<sup>2</sup>,<sup>6</sup>]dodecan...

General Information

Structure

Molecular Formula

C₁₂H₂₀O₆

Molecular Mass

260.2836

Exact Mass

260.12598836

Charge

InChI

InChI=1S/C12H20O6/c1-10(2)15-7-5-14-12(6-13)9(8(7)16-10)17-11(3,4)18-12/h7-9,13H,5-6H2,1-4H3/t7-,8-,9+,12+/m1/s1

InChIKey

PSSHGMIAIUYOJF-XBWDGYHZSA-N

Canonic Smiles

OC[C@]12OC[C@@H]3[C@H]([C@@H]2OC(O1)(C)C)OC(O3)(C)C

Isomeric Smiles

CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)CO)C

Calculated Properties

JChem

Acid pKa

13.497552

H Acceptors

H Donor

LogD (pH = 5.5)

0.64684993

LogD (pH = 7.4)

0.6468496

Log P

0.64684993

Molar Refractivity

60.7748

Polarizability

24.877773

Polar Surface Area

66.38

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

2,3:4,5-Di-O-isopropylidene-β-D-fructopyranoseD-Fructopyranose diacetonide2,3:4,5-Bis-O-(1-methylethylidene)-β-D-fructopyranose2,3:4,5-Di-O-isopropylidene-β-D-fructopyranose

IUPAC name

[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0²,⁶]dodecan-6-yl]methanol

IUPAC Traditional name

[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0²,⁶]dodecan-6-yl]methanol

Names and Identifiers

Registration numbers

CAS Number

PubChem SID

MDL Number

PubChem CID

Registration numbers

Properties

Safety Information

Personal Protective Equipment

Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

German water hazard class

Storage Temperature

-20°C

MSDS Link

Download link

Storage Condition

Refrigerator

Product Information

Certificate of Analysis

Download link

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

Molecule Details

暂无数据

点击上传数据

References

PubChem Literature

From Data Sources

• Maryanoff, B.E., et al.: J. Med. Chem., 30, 880 (1987)

References

Bioactivity

PubChem BioAssay

Bioactivity

Data Source

Commercial Catalog

Academic Data

Names and Identifiers

Synonyms

2,3:4,5-Di-O-isopropylidene-β-D-fructopyranoseD-Fructopyranose diacetonide2,3:4,5-Bis-O-(1-methylethylidene)-β-D-fructopyranose2,3:4,5-Di-O-isopropylidene-β-D-fructopyranose

IUPAC name

[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0²,⁶]dodecan-6-yl]methanol

IUPAC Traditional name

[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0²,⁶]dodecan-6-yl]methanol

Registration numbers

CAS Number

20880-92-6

PubChem SID

24893322162226489

MDL Number

MFCD00022183

PubChem CID