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162254779 molecular structure
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(8aS)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl 4-methylbenzoate

ChemBase ID: 160644
Molecular Formular: C21H22O5
Molecular Mass: 354.39638
Monoisotopic Mass: 354.1467238
SMILES and InChIs

SMILES:
[C@H]12CC(COC1COC(O2)c1ccccc1)OC(=O)c1ccc(cc1)C
Canonical SMILES:
Cc1ccc(cc1)C(=O)OC1COC2[C@H](C1)OC(OC2)c1ccccc1
InChI:
InChI=1S/C21H22O5/c1-14-7-9-15(10-8-14)20(22)25-17-11-18-19(23-12-17)13-24-21(26-18)16-5-3-2-4-6-16/h2-10,17-19,21H,11-13H2,1H3/t17?,18-,19?,21?/m0/s1
InChIKey:
CYNQIKSKCVESCU-PWWBFRNWSA-N

Cite this record

CBID:160644 http://www.chembase.cn/molecule-160644.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(8aS)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl 4-methylbenzoate
IUPAC Traditional name
(8aS)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl 4-methylbenzoate
Synonyms
1,5-Anhydro-4,6-O-benzylidene-3-deoxy-2-O-p-toluoyl-D-glucitol
PubChem SID
162254779
PubChem CID
46780398

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A637660 external link Add to cart
PubChem 46780398 external link
Data Source Data ID Price
TRC
A637660 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780398 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.2957797  LogD (pH = 7.4) 4.2957797 
Log P 4.2957797  Molar Refractivity 95.5432 cm3
Polarizability 37.772514 Å3 Polar Surface Area 53.99 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
Apperance
White Solid expand Show data source
Melting Point
189-191°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A637660 external link
An useful synthetic intermediate in the preparation of sugar nucleotides.

REFERENCES

REFERENCES

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  • • Verheggen, I, et al.: J. Med. Chem., 36, 2033-2040 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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