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4630-62-0 molecular structure
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(3S,4S,6R)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol

ChemBase ID: 176565
Molecular Formular: C12H16O6
Molecular Mass: 256.25184
Monoisotopic Mass: 256.09468823
SMILES and InChIs

SMILES:
[C@@H]1([C@@H](C([C@H](OC1CO)Oc1ccccc1)O)O)O
Canonical SMILES:
OCC1O[C@H](Oc2ccccc2)C([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8?,9-,10+,11?,12+/m1/s1
InChIKey:
NEZJDVYDSZTRFS-ZVCXTHFISA-N

Cite this record

CBID:176565 http://www.chembase.cn/molecule-176565.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4S,6R)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
IUPAC Traditional name
(3S,4S,6R)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
Synonyms
Phenyl α-D-Glucoside
Phenyl α-D-Glucopyranoside
CAS Number
4630-62-0
PubChem SID
164232475
PubChem CID
46782738

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P324000 external link Add to cart
PubChem 46782738 external link
Data Source Data ID Price
TRC
P324000 external link Add to cart Please log in.
Data Source Data ID
PubChem 46782738 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.200142  H Acceptors
H Donor LogD (pH = 5.5) -0.59838766 
LogD (pH = 7.4) -0.59839445  Log P -0.5983876 
Molar Refractivity 60.1833 cm3 Polarizability 24.608507 Å3
Polar Surface Area 99.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
168-170°C expand Show data source
Storage Condition
-20°C Freezer 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 - P324000 external link
Inhibits sucrose transport into plant cells

REFERENCES

REFERENCES

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  • • Nishimoto, M., et al.: Biosci., Biotechnol., Biochem., 71, 1703 (2007)
  • • Nakai, H., et al.: J. Biochem., 142, 491 (2007)
  • • Reinders, A., et al.: Plant Mol. Biol., 68, 289 (2007)
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PATENTS

PATENTS

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INTERNET

INTERNET

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