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56543-10-3 molecular structure
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(3aS,6aS)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-one

ChemBase ID: 171910
Molecular Formular: C8H12O5
Molecular Mass: 188.17788
Monoisotopic Mass: 188.06847348
SMILES and InChIs

SMILES:
[C@@H]12[C@@H](OC(O1)(C)C)C(OC2=O)CO
Canonical SMILES:
OCC1OC(=O)[C@@H]2[C@H]1OC(O2)(C)C
InChI:
InChI=1S/C8H12O5/c1-8(2)12-5-4(3-9)11-7(10)6(5)13-8/h4-6,9H,3H2,1-2H3/t4?,5-,6-/m0/s1
InChIKey:
NHHKFJCWLPPNCN-VZLNHYCJSA-N

Cite this record

CBID:171910 http://www.chembase.cn/molecule-171910.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aS,6aS)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-one
IUPAC Traditional name
(3aS,6aS)-6-(hydroxymethyl)-2,2-dimethyl-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
Synonyms
2,3-O-(1-Methylethylidene)-D-lyxonic Acid γ-Lactone
2,3-O-Isopropylidene-D-lyxono-1,4-lactone
CAS Number
56543-10-3
PubChem SID
164227820
PubChem CID
71749610

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC I868655 external link Add to cart
PubChem 71749610 external link
Data Source Data ID Price
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Data Source Data ID
PubChem 71749610 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.5634775  H Acceptors
H Donor LogD (pH = 5.5) -0.41251364 
LogD (pH = 7.4) -0.41251364  Log P -0.4125136 
Molar Refractivity 41.0233 cm3 Polarizability 16.957924 Å3
Polar Surface Area 64.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
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MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - I868655 external link
Intermediate in the synthesis of the α-L-fucosidase inhibitor, Deoxyfuconojirimycin.

REFERENCES

REFERENCES

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  • • Evans, G., et al.: J. Med. Chem., 46, 5271 (2003)
  • • Lewandowicz, A., et al.: J. Biol. Chem., 280, 30320 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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