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138772-01-7 molecular structure
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(2S,3R,4S,5S,6R)-2-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-3,4,5-triol

ChemBase ID: 305672
Molecular Formular: C22H32O11
Molecular Mass: 472.48288
Monoisotopic Mass: 472.19446184
SMILES and InChIs

SMILES:
c1(c(ccc(c1)CC=C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)OC
Canonical SMILES:
C=CCc1ccc(c(c1)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI:
InChI=1S/C22H32O11/c1-4-5-11-6-7-12(13(8-11)29-3)32-22-20(28)18(26)16(24)14(33-22)9-30-21-19(27)17(25)15(23)10(2)31-21/h4,6-8,10,14-28H,1,5,9H2,2-3H3/t10-,14+,15-,16+,17+,18-,19+,20+,21+,22+/m0/s1
InChIKey:
KNUPPNGCEAQRSV-XCPHWCDESA-N

Cite this record

CBID:305672 http://www.chembase.cn/molecule-305672.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,4S,5S,6R)-2-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-3,4,5-triol
IUPAC Traditional name
(2S,3R,4S,5S,6R)-2-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-3,4,5-triol
Synonyms
Eugenyl β-rutinoside
Eugenol rutinoside
CAS Number
138772-01-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02244
Data Source Data ID Price
BioBioPha
BBP02244 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.912013  H Acceptors 11 
H Donor LogD (pH = 5.5) -0.38141397 
LogD (pH = 7.4) -0.38142717  Log P -0.38141382 
Molar Refractivity 111.8034 cm3 Polarizability 45.462254 Å3
Polar Surface Area 167.53 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

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PATENTS

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