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104669-02-5 molecular structure
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(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxane-3,4,5-triol

ChemBase ID: 305097
Molecular Formular: C19H20O10
Molecular Mass: 408.3561
Monoisotopic Mass: 408.10564684
SMILES and InChIs

SMILES:
c1c(c(c(c(c1O)C(=O)c1ccc(cc1)O)O)[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O
Canonical SMILES:
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c(c1O)C(=O)c1ccc(cc1)O)O
InChI:
InChI=1S/C19H20O10/c20-6-11-15(25)17(27)18(28)19(29-11)13-10(23)5-9(22)12(16(13)26)14(24)7-1-3-8(21)4-2-7/h1-5,11,15,17-23,25-28H,6H2/t11-,15-,17+,18-,19+/m1/s1
InChIKey:
BZYKNVLTMWYEFA-ZJKJAXBQSA-N

Cite this record

CBID:305097 http://www.chembase.cn/molecule-305097.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxane-3,4,5-triol
IUPAC Traditional name
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxane-3,4,5-triol
Synonyms
3-Glucosyliriflophenone
Iriflophenone 3-C-glucoside
CAS Number
104669-02-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01493
Data Source Data ID Price
BioBioPha
BBP01493 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.6396766  H Acceptors 10 
H Donor LogD (pH = 5.5) 0.7306478 
LogD (pH = 7.4) -0.2548872  Log P 0.76101667 
Molar Refractivity 97.6754 cm3 Polarizability 38.10641 Å3
Polar Surface Area 188.14 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Solid expand Show data source
Purity
98.5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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