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384342-60-3 molecular structure
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[(3aS,5R,6R,7S,7aS)-6,7-bis(acetyloxy)-2-methoxy-2-methyl-hexahydro(6,7,7a-2H3)-[1,3]dioxolo[4,5-b]pyran-5-yl](2H2)methyl acetate

ChemBase ID: 176297
Molecular Formular: C15H22O10
Molecular Mass: 362.32918
Monoisotopic Mass: 362.1212969
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@H]2[C@@H](O[C@H]1COC(=O)C)OC(O2)(C)OC)OC(=O)C)OC(=O)C
Canonical SMILES:
COC1(C)O[C@H]2[C@@H](O1)[C@@H](OC(=O)C)[C@@H]([C@@H](O2)COC(=O)C)OC(=O)C
InChI:
InChI=1S/C15H22O10/c1-7(16)20-6-10-11(21-8(2)17)12(22-9(3)18)13-14(23-10)25-15(4,19-5)24-13/h10-14H,6H2,1-5H3/t10-,11-,12+,13?,14+,15?/m1/s1
InChIKey:
AUVGRVGPAIFPSA-PTPCRWCASA-N

Cite this record

CBID:176297 http://www.chembase.cn/molecule-176297.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3aS,5R,6R,7S,7aS)-6,7-bis(acetyloxy)-2-methoxy-2-methyl-hexahydro(6,7,7a-2H3)-[1,3]dioxolo[4,5-b]pyran-5-yl](2H2)methyl acetate
IUPAC Traditional name
[(3aS,5R,6R,7S,7aS)-6,7-bis(acetyloxy)-2-methoxy-2-methyl-dihydro(6,7,7a-2H3)-[1,3]dioxolo[4,5-b]pyran-5-yl](2H2)methyl acetate
Synonyms
2,3,4,6,6'-Pentadeuterio-3,4,6-ri-O-acetyl-β-D-mannopyranose 1,2-(Methyl Orthoacetate)see T767000 for unlabelled
CAS Number
384342-60-3
PubChem SID
164232207
PubChem CID
71751500

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P268000 external link Add to cart
PubChem 71751500 external link
Data Source Data ID Price
TRC
P268000 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751500 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.422084  LogD (pH = 7.4) 0.422084 
Log P 0.422084  Molar Refractivity 77.0437 cm3
Polarizability 32.33755 Å3 Polar Surface Area 115.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

TRC TRC
Toronto Research Chemicals - P268000 external link
Labelled analogue of 3,4,6-Tri-O-acetyl-β-D-mannopyranose 1,2-(Methyl Orthoacetate) (T767000).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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