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1223097-20-8 molecular structure
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[(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

ChemBase ID: 305593
Molecular Formular: C23H22O11
Molecular Mass: 474.41418
Monoisotopic Mass: 474.11621152
SMILES and InChIs

SMILES:
c1(c(c(c2c(c1)oc(cc2=O)c1ccc(cc1)O)O)[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(=O)C)O
Canonical SMILES:
CC(=O)OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O
InChI:
InChI=1S/C23H22O11/c1-9(24)32-8-16-19(28)21(30)22(31)23(34-16)18-13(27)7-15-17(20(18)29)12(26)6-14(33-15)10-2-4-11(25)5-3-10/h2-7,16,19,21-23,25,27-31H,8H2,1H3/t16-,19-,21+,22-,23+/m1/s1
InChIKey:
FNDIFZKJJZQTQL-QJLVSEQISA-N

Cite this record

CBID:305593 http://www.chembase.cn/molecule-305593.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Synonyms
6"-O-acetylisovitexin
CAS Number
1223097-20-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02144
Data Source Data ID Price
BioBioPha
BBP02144 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.1376967  H Acceptors 10 
H Donor LogD (pH = 5.5) 0.30076268 
LogD (pH = 7.4) -1.007428  Log P 0.39049363 
Molar Refractivity 115.1837 cm3 Polarizability 44.621944 Å3
Polar Surface Area 183.21 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Yellow powder expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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