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142796-21-2 molecular structure
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(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,4-dihydro-2H-1-benzopyran-4-one

ChemBase ID: 157599
Molecular Formular: C25H22O10
Molecular Mass: 482.43618
Monoisotopic Mass: 482.1212969
SMILES and InChIs

SMILES:
COc1cc(ccc1O)[C@@H]1[C@H](Oc2cc(ccc2O1)[C@@H]1[C@H](C(=O)c2c(cc(cc2O1)O)O)O)CO
Canonical SMILES:
OC[C@H]1Oc2cc(ccc2O[C@@H]1c1ccc(c(c1)OC)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O
InChI:
InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1
InChIKey:
FDQAOULAVFHKBX-HKTJVKLFSA-N

Cite this record

CBID:157599 http://www.chembase.cn/molecule-157599.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,4-dihydro-2H-1-benzopyran-4-one
IUPAC Traditional name
(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydro-1-benzopyran-4-one
Synonyms
(2R,3R)-3,5,7-Trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydrobenzo[1,4]dioxin-6-yl]-4-chromanone
Isosilybin A
CAS Number
142796-21-2
PubChem SID
162251736
PubChem CID
11059920

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
97326 external link Add to cart Please log in.
Data Source Data ID
PubChem 11059920 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.811773  H Acceptors 10 
H Donor LogD (pH = 5.5) 2.6272182 
LogD (pH = 7.4) 2.4878588  Log P 2.629316 
Molar Refractivity 120.2939 cm3 Polarizability 46.884537 Å3
Polar Surface Area 155.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥95.0% (HPLC) expand Show data source
Grade
analytical standard expand Show data source
Impurities
≤5.0% water expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C25H22O10 expand Show data source

DETAILS

DETAILS

REFERENCES

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