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60-81-1 molecular structure
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1-(2,4-dihydroxy-6-{[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)propan-1-one

ChemBase ID: 176677
Molecular Formular: C21H24O10
Molecular Mass: 436.40926
Monoisotopic Mass: 436.13694697
SMILES and InChIs

SMILES:
O([C@@H]1OC([C@@H](O)C([C@H]1O)O)CO)c1c(c(cc(c1)O)O)C(=O)CCc1ccc(cc1)O
Canonical SMILES:
OCC1O[C@@H](Oc2cc(O)cc(c2C(=O)CCc2ccc(cc2)O)O)[C@@H](C([C@@H]1O)O)O
InChI:
InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16?,18-,19?,20+,21-/m1/s1
InChIKey:
IOUVKUPGCMBWBT-VOUWZBHPSA-N

Cite this record

CBID:176677 http://www.chembase.cn/molecule-176677.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,4-dihydroxy-6-{[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)propan-1-one
IUPAC Traditional name
1-(2,4-dihydroxy-6-{[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)propan-1-one
Synonyms
1-[2-(β-D-Glucopyranosyl-oxy)-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-1-propanone
Phlorhizin
Phlorizin
Phlorrhizen
Phloretin-2’-β-glucoside
Phloridzin
CAS Number
60-81-1
PubChem SID
164232587
PubChem CID
45040243

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P339500 external link Add to cart
PubChem 45040243 external link
Data Source Data ID Price
TRC
P339500 external link Add to cart Please log in.
Data Source Data ID
PubChem 45040243 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.8912544  H Acceptors 10 
H Donor LogD (pH = 5.5) 0.97572434 
LogD (pH = 7.4) 0.8561777  Log P 0.9774724 
Molar Refractivity 105.8517 cm3 Polarizability 41.671455 Å3
Polar Surface Area 177.14 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Aniline expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Pyridine expand Show data source
Apperance
Light Yellow to Tan Solid expand Show data source
Melting Point
>110°C (dec.) expand Show data source
Storage Condition
Refrigerator, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P339500 external link
It is a dihydrochalcone occurring in all parts of the apple tree except the mature fruit. Once thought to occur in pear, plum, cherry trees and other Rosaceae.

REFERENCES

REFERENCES

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  • • Moelwyn-Hughes, J., et al.: Gen. Physiol., 13,807 (1930)
  • • Bridel, K., et al.: Bull. Soc. Chim. Biol., 15, 544 (1930)
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PATENTS

PATENTS

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INTERNET

INTERNET

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