Home > Compound List > Compound details
2400-71-7 molecular structure
click picture or here to close

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxyphenoxy)oxane-3,4,5-triol

ChemBase ID: 305683
Molecular Formular: C12H16O7
Molecular Mass: 272.25124
Monoisotopic Mass: 272.08960285
SMILES and InChIs

SMILES:
c1(c(cccc1)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](Oc2ccccc2O)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-4-2-1-3-6(7)14/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
InChIKey:
NMZWIAATAZXMRV-RMPHRYRLSA-N

Cite this record

CBID:305683 http://www.chembase.cn/molecule-305683.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxyphenoxy)oxane-3,4,5-triol
IUPAC Traditional name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxyphenoxy)oxane-3,4,5-triol
Synonyms
Pyrocatechol monoglucoside
CAS Number
2400-71-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02257
Data Source Data ID Price
BioBioPha
BBP02257 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.819341  H Acceptors
H Donor LogD (pH = 5.5) -0.9019736 
LogD (pH = 7.4) -0.90359247  Log P -0.9019529 
Molar Refractivity 62.1642 cm3 Polarizability 25.280394 Å3
Polar Surface Area 119.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle