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95795-78-1 molecular structure
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2-{[6-ethoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

ChemBase ID: 131259
Molecular Formular: C14H26O11
Molecular Mass: 370.34964
Monoisotopic Mass: 370.14751165
SMILES and InChIs

SMILES:
CCOC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O
Canonical SMILES:
CCOC1OC(CO)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O
InChI:
InChI=1S/C14H26O11/c1-2-22-13-11(21)9(19)12(6(4-16)24-13)25-14-10(20)8(18)7(17)5(3-15)23-14/h5-21H,2-4H2,1H3
InChIKey:
KTBPXDPDLAKMMM-UHFFFAOYSA-N

Cite this record

CBID:131259 http://www.chembase.cn/molecule-131259.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[6-ethoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC Traditional name
2-{[6-ethoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms
β-D-Gal-(1→4)-β-D-Glc-1→OEt
Ethyl β-lactoside
Ethyl 4-O-β-D-galactopyranosyl-β-D-glucopyranoside
CAS Number
95795-78-1
MDL Number
MFCD00079190
PubChem SID
162225537
PubChem CID
4200772

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 4200772 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.939983  H Acceptors 11 
H Donor LogD (pH = 5.5) -3.7034407 
LogD (pH = 7.4) -3.7034528  Log P -3.7034404 
Molar Refractivity 77.8365 cm3 Polarizability 32.63103 Å3
Polar Surface Area 178.53 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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