-
(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
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
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
11.701741
|
H Acceptors
|
10
|
H Donor
|
6
|
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
|
7
|
Lipinski's Rule of Five
|
false
|
PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
|
Solid
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent