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425680-98-4 molecular structure
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9-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7H-furo[3,2-g]chromen-7-one

ChemBase ID: 304523
Molecular Formular: C17H16O10
Molecular Mass: 380.30294
Monoisotopic Mass: 380.07434671
SMILES and InChIs

SMILES:
c12c(c(c3c(c1O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)ccc(=O)o3)O)occ2
Canonical SMILES:
OC[C@H]1O[C@@H](Oc2c3ccoc3c(c3c2ccc(=O)o3)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C17H16O10/c18-5-8-10(20)11(21)12(22)17(25-8)27-14-6-1-2-9(19)26-16(6)13(23)15-7(14)3-4-24-15/h1-4,8,10-12,17-18,20-23H,5H2/t8-,10-,11+,12-,17+/m1/s1
InChIKey:
SZLNHCJQIHSOJX-BZSFSHPFSA-N

Cite this record

CBID:304523 http://www.chembase.cn/molecule-304523.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7H-furo[3,2-g]chromen-7-one
IUPAC Traditional name
9-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}furo[3,2-g]chromen-7-one
Synonyms
8-Hydroxy-5-O-beta-D-glucopyranosylpsoralen
CAS Number
425680-98-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00741
Data Source Data ID Price
BioBioPha
BBP00741 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.3771105  H Acceptors
H Donor LogD (pH = 5.5) -0.28328615 
LogD (pH = 7.4) -0.3258015  Log P -0.2827157 
Molar Refractivity 86.4959 cm3 Polarizability 35.0782 Å3
Polar Surface Area 159.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

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