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28217-60-9 molecular structure
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(2S,3R,4S,5S,6R)-2-(3,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

ChemBase ID: 304402
Molecular Formular: C12H16O8
Molecular Mass: 288.25064
Monoisotopic Mass: 288.08451747
SMILES and InChIs

SMILES:
c1(cc(cc(c1)O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
Canonical SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C12H16O8/c13-4-8-9(16)10(17)11(18)12(20-8)19-7-2-5(14)1-6(15)3-7/h1-3,8-18H,4H2/t8-,9-,10+,11-,12-/m1/s1
InChIKey:
WXTPOHDTGNYFSB-RMPHRYRLSA-N

Cite this record

CBID:304402 http://www.chembase.cn/molecule-304402.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,4S,5S,6R)-2-(3,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC Traditional name
(2S,3R,4S,5S,6R)-2-(3,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms
Phlorin
CAS Number
28217-60-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00578
Data Source Data ID Price
BioBioPha
BBP00578 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.170842  H Acceptors
H Donor LogD (pH = 5.5) -1.2056103 
LogD (pH = 7.4) -1.2127745  Log P -1.2055182 
Molar Refractivity 64.1451 cm3 Polarizability 25.960356 Å3
Polar Surface Area 139.84 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Powder expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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