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112047-91-3 molecular structure
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(2R,3S,4S,5R,6S)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(4-ethenylphenoxy)oxane-3,4,5-triol

ChemBase ID: 305239
Molecular Formular: C19H26O10
Molecular Mass: 414.40374
Monoisotopic Mass: 414.15259703
SMILES and InChIs

SMILES:
c1c(ccc(c1)C=C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]1OC[C@@]([C@H]1O)(CO)O
Canonical SMILES:
C=Cc1ccc(cc1)O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O
InChI:
InChI=1S/C19H26O10/c1-2-10-3-5-11(6-4-10)28-17-15(23)14(22)13(21)12(29-17)7-26-18-16(24)19(25,8-20)9-27-18/h2-6,12-18,20-25H,1,7-9H2/t12-,13-,14+,15-,16+,17-,18-,19-/m1/s1
InChIKey:
MZXQTTKWTOGVGF-OTCFHACESA-N

Cite this record

CBID:305239 http://www.chembase.cn/molecule-305239.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,4S,5R,6S)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(4-ethenylphenoxy)oxane-3,4,5-triol
IUPAC Traditional name
(2R,3S,4S,5R,6S)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(4-ethenylphenoxy)oxane-3,4,5-triol
Synonyms
p-Vinylphenyl O-[beta-D-apiofuranosyl- (1-6)]-beta-D-glucopyranoside
CAS Number
112047-91-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01682
Data Source Data ID Price
BioBioPha
BBP01682 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.701741  H Acceptors 10 
H Donor LogD (pH = 5.5) -1.1381849 
LogD (pH = 7.4) -1.1382062  Log P -1.1381845 
Molar Refractivity 96.5398 cm3 Polarizability 39.33169 Å3
Polar Surface Area 158.3 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

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