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102717-16-8 molecular structure
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(4'aR,6'S,7'S,8'R,8'aS)-6'-(4-nitrophenoxy)-hexahydrospiro[cyclohexane-1,2'-pyrano[3,2-d][1,3]dioxine]-7',8'-diol

ChemBase ID: 175339
Molecular Formular: C18H23NO8
Molecular Mass: 381.37712
Monoisotopic Mass: 381.1423667
SMILES and InChIs

SMILES:
[C@H]1([C@@H]([C@@H](O[C@H]2[C@H]1OC1(OC2)CCCCC1)Oc1ccc(cc1)[N+](=O)[O-])O)O
Canonical SMILES:
O[C@@H]1[C@@H](O[C@H]2[C@H]([C@@H]1O)OC1(OC2)CCCCC1)Oc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C18H23NO8/c20-14-15(21)17(25-12-6-4-11(5-7-12)19(22)23)26-13-10-24-18(27-16(13)14)8-2-1-3-9-18/h4-7,13-17,20-21H,1-3,8-10H2/t13-,14-,15+,16-,17-/m1/s1
InChIKey:
ISZQEKQIBZZACU-NQNKBUKLSA-N

Cite this record

CBID:175339 http://www.chembase.cn/molecule-175339.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4'aR,6'S,7'S,8'R,8'aS)-6'-(4-nitrophenoxy)-hexahydrospiro[cyclohexane-1,2'-pyrano[3,2-d][1,3]dioxine]-7',8'-diol
IUPAC Traditional name
(4'aR,6'S,7'S,8'R,8'aS)-6'-(4-nitrophenoxy)-hexahydrospiro[cyclohexane-1,2'-pyrano[3,2-d][1,3]dioxine]-7',8'-diol
Synonyms
p-Nitrophenyl 4,6-Cyclohexylidene-β-D-mannopyranoside
CAS Number
102717-16-8
PubChem SID
164231249
PubChem CID
71307233

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC N503335 external link Add to cart
PubChem 71307233 external link
Data Source Data ID Price
TRC
N503335 external link Add to cart Please log in.
Data Source Data ID
PubChem 71307233 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.263495  H Acceptors
H Donor LogD (pH = 5.5) 2.2986102 
LogD (pH = 7.4) 2.2986042  Log P 2.2986102 
Molar Refractivity 91.4514 cm3 Polarizability 36.276962 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
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Foam 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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