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64121-98-8 molecular structure
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(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol

ChemBase ID: 305844
Molecular Formular: C15H22O9
Molecular Mass: 346.32978
Monoisotopic Mass: 346.12638228
SMILES and InChIs

SMILES:
c1(c(c(cc(c1)CO)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)OC
Canonical SMILES:
OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)CO)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C15H22O9/c1-21-8-3-7(5-16)4-9(22-2)14(8)24-15-13(20)12(19)11(18)10(6-17)23-15/h3-4,10-13,15-20H,5-6H2,1-2H3/t10-,11-,12+,13-,15+/m1/s1
InChIKey:
RWIINOLFQCPJMH-VVSAWPALSA-N

Cite this record

CBID:305844 http://www.chembase.cn/molecule-305844.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol
IUPAC Traditional name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol
Synonyms
Di-O-methylcrenatin
CAS Number
64121-98-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02471
Data Source Data ID Price
BioBioPha
BBP02471 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.198958  H Acceptors
H Donor LogD (pH = 5.5) -1.68108 
LogD (pH = 7.4) -1.6810868  Log P -1.6810799 
Molar Refractivity 79.9256 cm3 Polarizability 32.225597 Å3
Polar Surface Area 138.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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