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534-73-6 molecular structure
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6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,4,5-pentol

ChemBase ID: 132788
Molecular Formular: C12H24O11
Molecular Mass: 344.31236
Monoisotopic Mass: 344.13186159
SMILES and InChIs

SMILES:
C(C1C(C(C(C(O1)OCC(C(C(C(CO)O)O)O)O)O)O)O)O
Canonical SMILES:
OCC(C(C(C(COC1OC(CO)C(C(C1O)O)O)O)O)O)O
InChI:
InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2
InChIKey:
SERLAGPUMNYUCK-UHFFFAOYSA-N

Cite this record

CBID:132788 http://www.chembase.cn/molecule-132788.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,4,5-pentol
IUPAC Traditional name
6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,4,5-pentol
Synonyms
6-O-α-D-Glucopyranosyl-D-glucitol
Isomaltitol
CAS Number
534-73-6
EC Number
208-605-3
MDL Number
MFCD00083636
PubChem SID
24896149
162227065
PubChem CID
4454759

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
I9021 external link Add to cart Please log in.
Data Source Data ID
PubChem 4454759 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.059471  H Acceptors 11 
H Donor LogD (pH = 5.5) -5.5008545 
LogD (pH = 7.4) -5.500864  Log P -5.5008545 
Molar Refractivity 70.8169 cm3 Polarizability 29.590591 Å3
Polar Surface Area 200.53 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Sweetness
~0.6 × sucrose 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% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - I9021 external link
Biochem/physiol Actions
Sugar alcohol sweet tastant detectable by humans.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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