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20429-79-2 molecular structure
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(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal

ChemBase ID: 155281
Molecular Formular: C12H22O11
Molecular Mass: 342.29648
Monoisotopic Mass: 342.11621152
SMILES and InChIs

SMILES:
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O
Canonical SMILES:
O=C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI:
InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7-,8-,9-,10+,11-,12-/m1/s1
InChIKey:
PZDOWFGHCNHPQD-VNNZMYODSA-N

Cite this record

CBID:155281 http://www.chembase.cn/molecule-155281.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal
IUPAC Traditional name
sophorose
Synonyms
β-D-Glc-(1→2)-D-Glc
2-O-β-D-Glucopyranosyl-D-glucopyranose
Sophorose
CAS Number
20429-79-2
MDL Number
MFCD00171328
PubChem SID
24899478
162249419
PubChem CID
92797

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
S1404 external link Add to cart Please log in.
Data Source Data ID
PubChem 92797 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.81098  H Acceptors 11 
H Donor LogD (pH = 5.5) -5.339196 
LogD (pH = 7.4) -5.339213  Log P -5.339196 
Molar Refractivity 69.7589 cm3 Polarizability 29.065626 Å3
Polar Surface Area 197.37 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥98% expand Show data source
Empirical Formula (Hill Notation)
C12H22O11 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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