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582-52-5 molecular structure
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(3aR,5R,6S,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol

ChemBase ID: 89632
Molecular Formular: C12H20O6
Molecular Mass: 260.2836
Monoisotopic Mass: 260.12598836
SMILES and InChIs

SMILES:
O[C@@H]1[C@H]2[C@H](O[C@H]1[C@@H]1COC(O1)(C)C)OC(O2)(C)C
Canonical SMILES:
O[C@H]1[C@@H](O[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)8-7(13)9-10(15-8)18-12(3,4)17-9/h6-10,13H,5H2,1-4H3/t6-,7-,8-,9-,10+/m0/s1
InChIKey:
KEJGAYKWRDILTF-BQHMLIOBSA-N

Cite this record

CBID:89632 http://www.chembase.cn/molecule-89632.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aR,5R,6S,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol
IUPAC Traditional name
(3aR,5R,6S,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
Synonyms
1,2:5,6-Di-O-isopropylidene-alpha-D-glucofuranose
1,2:5,6-Diisopropylidene-D-glucose
D-glucose diacetonide
Diacetone-D-glucose 98+%
CAS Number
582-52-5
PubChem SID
162076497
PubChem CID
29978894

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR52100 external link Add to cart Please log in.
Data Source Data ID
PubChem 29978894 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.956559  H Acceptors
H Donor LogD (pH = 5.5) 0.47231 
LogD (pH = 7.4) 0.4723088  Log P 0.47231 
Molar Refractivity 60.3374 cm3 Polarizability 24.877773 Å3
Polar Surface Area 66.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
107-110°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific
Apollo Scientific Ltd - OR52100 external link
Chiral auxiliary in a general route to enantiomerically pure sulfoxides: J. Org. Chem., 57, 6789 (1992). For an improved method for methyl p-tolyl sulfoxide, see: Synthesis, 761 (1995)

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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