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85906-27-0 molecular structure
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(4aR,6R,7R,8R,8aS)-6-(4-nitrophenoxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diol

ChemBase ID: 175327
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-LELVVPQVSA-N

Cite this record

CBID:175327 http://www.chembase.cn/molecule-175327.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aR,6R,7R,8R,8aS)-6-(4-nitrophenoxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diol
IUPAC Traditional name
(4aR,6R,7R,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-galactopyranoside
p-Nitrophenyl 4,6-Benzylidene-α-D-glucopyranoside
CAS Number
85906-27-0
PubChem SID
164231237
PubChem CID
11025550

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N503055 external link Add to cart
PubChem 11025550 external link
Data Source Data ID Price
TRC
N503055 external link Add to cart Please log in.
Data Source Data ID
PubChem 11025550 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
DMSO expand Show data source
Hot Methanol expand Show data source
Apperance
Off-White Crystalline Solid expand Show data source
Melting Point
146-148°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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