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76101-13-8 molecular structure
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[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-6-methoxyoxan-2-yl]methyl acetate

ChemBase ID: 173525
Molecular Formular: C21H23NO10
Molecular Mass: 449.40802
Monoisotopic Mass: 449.13219594
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)OC)N1C(=O)c2c(C1=O)cccc2)OC(=O)C)OC(=O)C
Canonical SMILES:
CO[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1N1C(=O)c2c(C1=O)cccc2)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C21H23NO10/c1-10(23)29-9-15-17(30-11(2)24)18(31-12(3)25)16(21(28-4)32-15)22-19(26)13-7-5-6-8-14(13)20(22)27/h5-8,15-18,21H,9H2,1-4H3/t15-,16-,17-,18-,21-/m1/s1
InChIKey:
XNOVFZQMJSRWNJ-PDOZGGDVSA-N

Cite this record

CBID:173525 http://www.chembase.cn/molecule-173525.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-6-methoxyoxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-2-yl]methyl acetate
Synonyms
Methyl 2-Deoxy-2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-β-D-glucopyranoside 3,4,6-Triacetate
Methyl 2-Deoxy-2-phthalimido-β-D-glucopyranoside Triacetate
Methyl 2-Deoxy-2-N-phthalimido-3,4,6-tri-O-acetyl-β-D-glucopyranoside
CAS Number
76101-13-8
PubChem SID
164229435
PubChem CID
13831920

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M298175 external link Add to cart
PubChem 13831920 external link
Data Source Data ID Price
TRC
M298175 external link Add to cart Please log in.
Data Source Data ID
PubChem 13831920 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.4696397  LogD (pH = 7.4) 0.4696397 
Log P 0.4696397  Molar Refractivity 104.0793 cm3
Polarizability 41.324646 Å3 Polar Surface Area 134.74 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
Ethyl Acetate expand Show data source
Apperance
White Solid expand Show data source
Melting Point
150-155°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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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