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118-34-3 molecular structure
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(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol

ChemBase ID: 129683
Molecular Formular: C17H24O9
Molecular Mass: 372.36706
Monoisotopic Mass: 372.14203235
SMILES and InChIs

SMILES:
O(c1c(OC)cc(/C=C/CO)cc1OC)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO
Canonical SMILES:
OC/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI:
InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/t12-,13-,14+,15-,17+/m1/s1
InChIKey:
QJVXKWHHAMZTBY-GAGVYUBLSA-N

Cite this record

CBID:129683 http://www.chembase.cn/molecule-129683.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-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenoxy}oxane-3,4,5-triol
IUPAC Traditional name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol
syringin
Synonyms
Eleutheroside B
Ilexanthin A
Ligustrin
Lilacin
Magnolenin
Methoxyconiferine
Sinapyl alcohol 4-O-glucoside
Siringin
Syringoside
Syringin
Syringin
(E)-4-[-3-Hydroxy-1-propenyl]-2,6-dimethoxyphenyl-β-D-glucopyranoside
Syringin
Eleutheroside B
CAS Number
118-34-3
MDL Number
MFCD00016778
Beilstein Number
97166
PubChem SID
162223972
PubChem CID
5316860
Chemspider ID
4475831
Wikipedia Title
Syringin

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.199723  H Acceptors
H Donor LogD (pH = 5.5) -1.0711644 
LogD (pH = 7.4) -1.071171  Log P -1.0711643 
Molar Refractivity 90.2442 cm3 Polarizability 35.68462 Å3
Polar Surface Area 138.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Slightly soluble in water expand Show data source
Apperance
Powder expand Show data source
White crystalline solid expand Show data source
Melting Point
192°C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Grade
analytical standard expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C17H24O9 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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