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[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate
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ChemBase ID:
305543
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Molecular Formular:
C23H22O12
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Molecular Mass:
490.41358
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Monoisotopic Mass:
490.11112614
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SMILES and InChIs
SMILES:
c1(cc(c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(=O)C)c1ccc(cc1)O)O)O
Canonical SMILES:
CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C23H22O12/c1-9(24)32-8-15-17(28)19(30)20(31)23(34-15)35-22-18(29)16-13(27)6-12(26)7-14(16)33-21(22)10-2-4-11(25)5-3-10/h2-7,15,17,19-20,23,25-28,30-31H,8H2,1H3/t15-,17-,19+,20-,23+/m1/s1
InChIKey:
AKENCGNASJPQNR-LNNZMUSMSA-N
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Cite this record
CBID:305543 http://www.chembase.cn/molecule-305543.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate
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IUPAC Traditional name
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[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate
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Synonyms
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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6.3723483
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H Acceptors
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11
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H Donor
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6
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LogD (pH = 5.5)
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0.54539615
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LogD (pH = 7.4)
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-0.5562632
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Log P
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0.5998554
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Molar Refractivity
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116.4461 cm3
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Polarizability
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45.37509 Å3
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Polar Surface Area
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192.44 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
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Yellow powder
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent