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107952-66-9 molecular structure
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methyl (3aR,5R,6S,7S,7aR)-6,7-bis(acetyloxy)-2-methoxy-2-methyl-hexahydro-[1,3]dioxolo[4,5-b]pyran-5-carboxylate

ChemBase ID: 173533
Molecular Formular: C14H20O10
Molecular Mass: 348.3026
Monoisotopic Mass: 348.10564684
SMILES and InChIs

SMILES:
[C@@H]1([C@H]([C@@H]([C@@H]2[C@H](O1)OC(O2)(C)OC)OC(=O)C)OC(=O)C)C(=O)OC
Canonical SMILES:
COC(=O)[C@@H]1O[C@@H]2OC(O[C@@H]2[C@H]([C@@H]1OC(=O)C)OC(=O)C)(C)OC
InChI:
InChI=1S/C14H20O10/c1-6(15)20-8-9(21-7(2)16)11-13(22-10(8)12(17)18-4)24-14(3,19-5)23-11/h8-11,13H,1-5H3/t8-,9-,10+,11+,13+,14?/m0/s1
InChIKey:
NSNLBRRVXINGAI-YUUNFBGWSA-N

Cite this record

CBID:173533 http://www.chembase.cn/molecule-173533.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (3aR,5R,6S,7S,7aR)-6,7-bis(acetyloxy)-2-methoxy-2-methyl-hexahydro-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
IUPAC Traditional name
methyl (3aR,5R,6S,7S,7aR)-6,7-bis(acetyloxy)-2-methoxy-2-methyl-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
Synonyms
Methyl 3,4-Di-O-acetyl-β-L-idopyranosiduronate 1,2-(Methylorthoacetate)
CAS Number
107952-66-9
PubChem SID
164229443
PubChem CID
71750287

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M298675 external link Add to cart
PubChem 71750287 external link
Data Source Data ID Price
TRC
M298675 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750287 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.4471272  LogD (pH = 7.4) 0.4471272 
Log P 0.4471272  Molar Refractivity 72.5287 cm3
Polarizability 30.531534 Å3 Polar Surface Area 115.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethanol expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Colourless to Pale Yellow Oil expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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