chempirical

Trilobatin

C21H24O10CAS 4192-90-9436.41 g/mol

Open in Covalent MOL file
OOHHOOOOHOHOHHOOH
AcetalAlcoholEtherKetonePhenol

Properties

Molecular formula
C21H24O10
Molar mass
436.41 g/mol
Exact mass
436.1369 Da
Melting point
170–173 °C
logP
-0.20Crippen estimate
Polar surface area
177.1 Ų
H-bond donors / acceptors
7 / 10
Rotatable bonds
7
Stereocentres
S, R, S, S, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
4192-90-9
SMILES
O=C(CCc1ccc(O)cc1)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O
InChIKey
GSTCPEBQYSOEHV-QNDFHXLGSA-N
InChI
InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-23,25-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1

Weigh it out

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

Names and synonyms

9 names
  • 1-Propanone, 1-[4-(β-D-glucopyranosyloxy)-2,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-
  • p-Phlorizin
  • 1-[4-(β-D-Glucopyranosyloxy)-2,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-1-propanone
  • p-Phloridzin
  • Prunin dihydrochalcone
  • Phloretin 4′-glucoside
  • Phloretine-4′-glucoside
  • Phloretin 4′-β-D-glucoside
  • Phloretin-4′-O-β-D-glucopyranoside

Work with Trilobatin

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

Naringin dihydrochalcone18916-17-178 % similar Phlorizin dihydrate7061-54-375 % similar Neohesperidin dihydrochalcone20702-77-663 % similar Arbutin497-76-758 % similar α-Arbutin84380-01-858 % similar Raspberry ketone β-D-glucoside38963-94-958 % similar Hesperetin 7-glucoside31712-49-954 % similar Naringin10236-47-254 % similar

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

Same formula

Phlorizin60-81-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook