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128095-50-1 molecular structure
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methyl (2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(4-methyl-2-oxo-2H-chromen-6-yl)oxy]oxane-2-carboxylate

ChemBase ID: 174541
Molecular Formular: C23H24O12
Molecular Mass: 492.42946
Monoisotopic Mass: 492.12677621
SMILES and InChIs

SMILES:
[C@@H]1([C@H]([C@@H]([C@H]([C@@H](O1)Oc1ccc2c(c1)c(cc(=O)o2)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC
Canonical SMILES:
COC(=O)[C@@H]1O[C@@H](Oc2ccc3c(c2)c(C)cc(=O)o3)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C23H24O12/c1-10-8-17(27)34-16-7-6-14(9-15(10)16)33-23-21(32-13(4)26)19(31-12(3)25)18(30-11(2)24)20(35-23)22(28)29-5/h6-9,18-21,23H,1-5H3/t18-,19-,20+,21+,23+/m0/s1
InChIKey:
HZBVEPRBVYSPPX-IUHILOBXSA-N

Cite this record

CBID:174541 http://www.chembase.cn/molecule-174541.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(4-methyl-2-oxo-2H-chromen-6-yl)oxy]oxane-2-carboxylate
IUPAC Traditional name
methyl (2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(4-methyl-2-oxochromen-6-yl)oxy]oxane-2-carboxylate
Synonyms
4-Methyl-2-oxo-2H-1-benzopyran-7-yl α-L-Idopyranosiduronic Acid Methyl Ester, Triacetate
4-Methylumbelliferyl 2,3,4-Tri-O-acetyl-α-L-idopyranosiduronic Acid, Methyl Ester
CAS Number
128095-50-1
PubChem SID
164230451
PubChem CID
71750704

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M337520 external link Add to cart
PubChem 71750704 external link
Data Source Data ID Price
TRC
M337520 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750704 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3006656  LogD (pH = 7.4) 1.3006656 
Log P 1.3006656  Molar Refractivity 112.0469 cm3
Polarizability 45.487305 Å3 Polar Surface Area 149.96 Å2
Rotatable Bonds 10  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
White Foam Solid 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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