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58056-41-0 molecular structure
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(4aR,6R,7S,8R,8aS)-6-(4-nitrophenoxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diol

ChemBase ID: 175218
Molecular Formular: C19H19NO8
Molecular Mass: 389.35606
Monoisotopic Mass: 389.11106657
SMILES and InChIs

SMILES:
[C@H]1([C@@H]([C@H](O[C@H]2[C@H]1OC(OC2)c1ccccc1)Oc1ccc(cc1)[N+](=O)[O-])O)O
Canonical SMILES:
O[C@@H]1[C@H](O[C@H]2[C@H]([C@@H]1O)OC(OC2)c1ccccc1)Oc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C19H19NO8/c21-15-16(22)19(26-13-8-6-12(7-9-13)20(23)24)27-14-10-25-18(28-17(14)15)11-4-2-1-3-5-11/h1-9,14-19,21-22H,10H2/t14-,15-,16+,17-,18?,19+/m1/s1
InChIKey:
BGBDVEKOBCWPHZ-VHXLSKCLSA-N

Cite this record

CBID:175218 http://www.chembase.cn/molecule-175218.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aR,6R,7S,8R,8aS)-6-(4-nitrophenoxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diol
IUPAC Traditional name
(4aR,6R,7S,8R,8aS)-6-(4-nitrophenoxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diol
Synonyms
4-Nitrophenyl 4,6-O-(phenylmethylene)-α-D-mannopyranoside
4-Nitrophenyl 4,6-O-Benzylidene-α-D-mannopyranoside
CAS Number
58056-41-0
PubChem SID
164231128
PubChem CID
11069162

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N494125 external link Add to cart
PubChem 11069162 external link
Data Source Data ID Price
TRC
N494125 external link Add to cart Please log in.
Data Source Data ID
PubChem 11069162 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.26347  H Acceptors
H Donor LogD (pH = 5.5) 2.5066757 
LogD (pH = 7.4) 2.50667  Log P 2.506676 
Molar Refractivity 94.3916 cm3 Polarizability 37.337837 Å3
Polar Surface Area 123.2 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
DMSO expand Show data source
Apperance
White Solid expand Show data source
Melting Point
109-111°C 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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