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77667-98-2 molecular structure
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4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal

ChemBase ID: 153551
Molecular Formular: C13H24O11
Molecular Mass: 356.32306
Monoisotopic Mass: 356.13186159
SMILES and InChIs

SMILES:
COC1C(C(C(OC1OC(C(CO)O)C(C(C=O)O)O)CO)O)O
Canonical SMILES:
OCC(C(C(C(C=O)O)O)OC1OC(CO)C(C(C1OC)O)O)O
InChI:
InChI=1S/C13H24O11/c1-22-12-10(21)9(20)7(4-16)23-13(12)24-11(6(18)3-15)8(19)5(17)2-14/h2,5-13,15-21H,3-4H2,1H3
InChIKey:
SZLFAKPDFWPKJW-UHFFFAOYSA-N

Cite this record

CBID:153551 http://www.chembase.cn/molecule-153551.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal
IUPAC Traditional name
4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal
Synonyms
2′-O-Methyllactose
2-Me-β-D-Gal-[1→4]-D-Glc
4-O-(2-O-Methyl-β-D-galactopyranosyl)-D-glucopyranose
CAS Number
77667-98-2
MDL Number
MFCD00079441
PubChem SID
162247690
24896959
PubChem CID
4293823

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 4293823 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.714946  H Acceptors 11 
H Donor LogD (pH = 5.5) -4.69607 
LogD (pH = 7.4) -4.6960907  Log P -4.6960697 
Molar Refractivity 74.5101 cm3 Polarizability 30.927065 Å3
Polar Surface Area 186.37 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
Empirical Formula (Hill Notation)
C13H24O11 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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