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1041021-85-5 molecular structure
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(4aS,6R,7R,7aR)-6-({[bis(2-cyanoethoxy)phosphoryl]oxy}methyl)-2,2-dimethyl-hexahydrofuro[3,2-d][1,3]dioxin-7-yl acetate

ChemBase ID: 159137
Molecular Formular: C17H25N2O9P
Molecular Mass: 432.362161
Monoisotopic Mass: 432.12976702
SMILES and InChIs

SMILES:
[C@@H]12[C@@H]([C@H](O[C@@H]1COC(O2)(C)C)COP(=O)(OCCC#N)OCCC#N)OC(=O)C
Canonical SMILES:
N#CCCOP(=O)(OC[C@H]1O[C@H]2[C@@H]([C@@H]1OC(=O)C)OC(OC2)(C)C)OCCC#N
InChI:
InChI=1S/C17H25N2O9P/c1-12(20)26-15-14(27-13-10-22-17(2,3)28-16(13)15)11-25-29(21,23-8-4-6-18)24-9-5-7-19/h13-16H,4-5,8-11H2,1-3H3/t13-,14+,15+,16+/m0/s1
InChIKey:
YDWCHPGRHWOJBO-ZJIFWQFVSA-N

Cite this record

CBID:159137 http://www.chembase.cn/molecule-159137.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aS,6R,7R,7aR)-6-({[bis(2-cyanoethoxy)phosphoryl]oxy}methyl)-2,2-dimethyl-hexahydrofuro[3,2-d][1,3]dioxin-7-yl acetate
IUPAC Traditional name
(4aS,6R,7R,7aR)-6-({[bis(2-cyanoethoxy)phosphoryl]oxy}methyl)-2,2-dimethyl-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl acetate
Synonyms
4-O-Acetyl-2,5-anhydro-1,3-O-isopropylidene-6-[bis(2-cyanoethyl)phosphoryl]-D-glucitol
CAS Number
1041021-85-5
PubChem SID
162253272
PubChem CID
71312820

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A168350 external link Add to cart
PubChem 71312820 external link
Data Source Data ID Price
TRC
A168350 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312820 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.24652001  LogD (pH = 7.4) -0.24652001 
Log P -0.24652001  Molar Refractivity 95.6161 cm3
Polarizability 38.86 Å3 Polar Surface Area 146.33 Å2
Rotatable Bonds 11  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Yellow Syrup 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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