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152613-20-2 molecular structure
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(4aR,7R,8aS)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-ol

ChemBase ID: 160637
Molecular Formular: C13H16O4
Molecular Mass: 236.26374
Monoisotopic Mass: 236.10485899
SMILES and InChIs

SMILES:
O1C(O[C@@H]2[C@@H](C1)OC[C@@H](C2)O)c1ccccc1
Canonical SMILES:
O[C@H]1CO[C@H]2[C@H](C1)OC(OC2)c1ccccc1
InChI:
InChI=1S/C13H16O4/c14-10-6-11-12(15-7-10)8-16-13(17-11)9-4-2-1-3-5-9/h1-5,10-14H,6-8H2/t10-,11+,12-,13?/m1/s1
InChIKey:
JOJFKAZEBRNCFB-DAAZQVBGSA-N

Cite this record

CBID:160637 http://www.chembase.cn/molecule-160637.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aR,7R,8aS)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-ol
IUPAC Traditional name
(4aR,7R,8aS)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-ol
Synonyms
1,5-Anhydro-3-deoxy-4,6-O-(phenylmethylene)-D-ribo-hexitol
1,5-Anhydro-4,6-O-benzylidene-3-deoxy-D-glucitol
CAS Number
152613-20-2
PubChem SID
162254772
PubChem CID
21765603

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A637625 external link Add to cart
PubChem 21765603 external link
Data Source Data ID Price
TRC
A637625 external link Add to cart Please log in.
Data Source Data ID
PubChem 21765603 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.377612  H Acceptors
H Donor LogD (pH = 5.5) 1.2870587 
LogD (pH = 7.4) 1.2870586  Log P 1.2870587 
Molar Refractivity 60.68 cm3 Polarizability 24.470692 Å3
Polar Surface Area 47.92 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 to Off-White Solid expand Show data source
Melting Point
140-142°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A637625 external link
Used in the preparation of fluorescein-containing Mannitol and Glucitol derivatives as probes for DNA hybridization.

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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