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143308-74-1 molecular structure
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(3aS,5S,6aR)-3a,5-bis(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol

ChemBase ID: 171923
Molecular Formular: C9H16O6
Molecular Mass: 220.21974
Monoisotopic Mass: 220.09468823
SMILES and InChIs

SMILES:
C1(O)[C@H](CO)O[C@@]2(CO)OC(O[C@@H]12)(C)C
Canonical SMILES:
OC[C@@H]1O[C@@]2([C@H](C1O)OC(O2)(C)C)CO
InChI:
InChI=1S/C9H16O6/c1-8(2)14-7-6(12)5(3-10)13-9(7,4-11)15-8/h5-7,10-12H,3-4H2,1-2H3/t5-,6?,7+,9-/m0/s1
InChIKey:
AVVCILZWWPKOLD-FTTNTJTMSA-N

Cite this record

CBID:171923 http://www.chembase.cn/molecule-171923.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aS,5S,6aR)-3a,5-bis(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-ol
IUPAC Traditional name
(3aS,5S,6aR)-3a,5-bis(hydroxymethyl)-2,2-dimethyl-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
Synonyms
(3R,4S,5R)-7-(Acetyloxy)-3a,6,7,7a-tetrahydro-2,2-dimethyl-1,3-benzodioxole-5-carboxylic Acid Methyl Ester
(3R,4S,5R)-5-Hydroxy-3,4-(isopropylidenedioxy)-1-cyclohexene-1-carboxylic Acid Methyl Ester Acetate
3,4-(Isopropylidenedioxy) Shikimic Acid Methyl Ester Acetate
CAS Number
143308-74-1
PubChem SID
164227833
PubChem CID
45039611

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC I870400 external link Add to cart
PubChem 45039611 external link
Data Source Data ID Price
TRC
I870400 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039611 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.838055  H Acceptors
H Donor LogD (pH = 5.5) -1.0555748 
LogD (pH = 7.4) -1.0555763  Log P -1.0555747 
Molar Refractivity 48.5678 cm3 Polarizability 20.00014 Å3
Polar Surface Area 88.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
73-75°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - I870400 external link
3,4-(Isopropylidenedioxy) Shikimic acid methyl ester acetate is a derivative of Shikimic acid (S357100).

REFERENCES

REFERENCES

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  • • Smissman, E.E, et al.: Tetrahedron Lett., 44, 4601 (1968)
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PATENTS

PATENTS

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INTERNET

INTERNET

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