chempirical

Rosin (chemical)

C15H20O6CAS 85026-55-7296.32 g/mol

Open in Covalent MOL file
HOOOOHOHHO
AcetalAlcoholAlkeneEther

Properties

Molecular formula
C15H20O6
Molar mass
296.32 g/mol
Exact mass
296.1260 Da
Melting point
114–116 °C
logP
-0.48Crippen estimate
Polar surface area
99.4 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
5
Stereocentres
R, R, R, S, Sin SMILES atom order
Double bonds
EE/Z, in SMILES order

Hazards

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
85026-55-7
SMILES
OC[C@H]1O[C@@H](OC/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey
KHPCPRHQVVSZAH-GUNCLKARSA-N
InChI
InChI=1S/C15H20O6/c16-9-11-12(17)13(18)14(19)15(21-11)20-8-4-7-10-5-2-1-3-6-10/h1-7,11-19H,8-9H2/b7-4+/t11-,12-,13+,14-,15-/m1/s1

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Names and synonyms

10 names
  • β-D-Glucopyranoside, (2E)-3-phenyl-2-propen-1-yl
  • β-D-Glucopyranoside, 3-phenyl-2-propenyl, (E)-
  • β-D-Glucopyranoside, (2E)-3-phenyl-2-propenyl
  • (2E)-3-Phenyl-2-propen-1-yl β-D-glucopyranoside
  • Rosin (glycoside)
  • Rosin
  • Rosin X
  • Chinese rosin W
  • trans-Cinnamyl β-D-glucopyranoside
  • (2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol

Work with Rosin (chemical)

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

Rosarin84954-93-890 % similar Rosavin84954-92-769 % similar Phenyl β-D-glucopyranoside1464-44-457 % similar Phenyl β-D-galactopyranoside2818-58-857 % similar Phenyl α-D-glucopyranoside4630-62-057 % similar Allyl α-D-glucopyranoside7464-56-455 % similar Salidroside10338-51-950 % similar Amygdalin29883-15-650 % similar

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

Same formula

Trimethylolpropane triacrylate15625-89-5 Vomitoxin51481-10-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia