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4192-90-9 molecular structure
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1-(2,6-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)propan-1-one

ChemBase ID: 304034
Molecular Formular: C21H24O10
Molecular Mass: 436.40926
Monoisotopic Mass: 436.13694697
SMILES and InChIs

SMILES:
c1(cc(c(c(c1)O)C(=O)CCc1ccc(cc1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Canonical SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)CCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-23,25-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
InChIKey:
GSTCPEBQYSOEHV-QNDFHXLGSA-N

Cite this record

CBID:304034 http://www.chembase.cn/molecule-304034.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,6-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)propan-1-one
IUPAC Traditional name
1-(2,6-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)propan-1-one
Synonyms
p-Phlorizin
Trilobatin
CAS Number
4192-90-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP60033
Data Source Data ID Price
BioBioPha
BBP60033 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.749097  H Acceptors 10 
H Donor LogD (pH = 5.5) 1.6272296 
LogD (pH = 7.4) 1.6084553  Log P 1.6274724 
Molar Refractivity 105.8517 cm3 Polarizability 41.6714 Å3
Polar Surface Area 177.14 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Purity
99.0 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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