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4618-18-2 molecular structure
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2-{[4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

ChemBase ID: 104005
Molecular Formular: C12H22O11
Molecular Mass: 342.29648
Monoisotopic Mass: 342.11621152
SMILES and InChIs

SMILES:
OCC1OC(OC2C(CO)OC(O)(CO)C2O)C(O)C(O)C1O
Canonical SMILES:
OCC1OC(C(C1OC1OC(CO)C(C(C1O)O)O)O)(O)CO
InChI:
InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2
InChIKey:
JCQLYHFGKNRPGE-UHFFFAOYSA-N

Cite this record

CBID:104005 http://www.chembase.cn/molecule-104005.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC Traditional name
2-{[4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms
4-O-β-D-Galactopyranosyl-α-D-fructose
4-O-β-D-Galactopyranosyl-D-fructofuranose
LACTULOSE
CAS Number
4618-18-2
EC Number
225-027-7
PubChem SID
162091403
PubChem CID
3872

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02153932 external link Add to cart Please log in.
Data Source Data ID
PubChem 3872 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.279233  H Acceptors 11 
H Donor LogD (pH = 5.5) -4.528842 
LogD (pH = 7.4) -4.5294075  Log P -4.528835 
Molar Refractivity 68.7741 cm3 Polarizability 28.969793 Å3
Polar Surface Area 189.53 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
LS6965000 expand Show data source
MSDS Link
Download expand Show data source
Purity
~98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02153932 external link
(4-O-β-D-Galactopyranosyl-α-D- fructose) Purity: ~98% Crystalline

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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