chempirical

Coniferin

C16H22O8CAS 531-29-3342.34 g/mol

Open in Covalent MOL file
OOHOOHOHOOHOH
AcetalAlcoholAlkeneEther

Properties

Molecular formula
C16H22O8
Molar mass
342.34 g/mol
Exact mass
342.1315 Da
logP
-1.12Crippen estimate
Polar surface area
128.8 Ų
H-bond donors / acceptors
5 / 8
Rotatable bonds
6
Stereocentres
S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
531-29-3
SMILES
COc1cc(C=CCO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey
SFLMUHDGSQZDOW-IBEHDNSVSA-N
InChI
InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/t12-,13-,14+,15-,16-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • β-Glucopyranoside, 4-(3-hydroxy-1-propen-1-yl)-2-methoxyphenyl
  • β-D-Glucopyranoside, 4-(3-hydroxy-1-propenyl)-2-methoxyphenyl
  • 4-(3-Hydroxy-1-propen-1-yl)-2-methoxyphenyl β-glucopyranoside
  • Coniferoside
  • Abietin
  • 4-Hydroxy-3-methoxy-1-(γ-hydroxypropenyl)benzene-4-D-glucoside
  • Laricin
  • Coniferosid

Work with Coniferin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Syringin118-34-377 % similar Glucovanillin494-08-674 % similar Rhaponticin155-58-859 % similar Phillyrin487-41-258 % similar Methylarbutin6032-32-253 % similar Scopolin531-44-252 % similar Arctiin20362-31-651 % similar Coniferyl alcohol458-35-549 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia