Identità

Esculin

CAS 531-75-9 · C15H16O9

01Identità

Lazychem IDLC-14420
CAS RN531-75-9
PubChem CID5281417
Molecular formulaC15H16O9
Molecular weight340.28 g/mol
IUPAC name7-hydroxy-6-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2H-chromen-2-one
InChIKeyXHCADAYNFIFUHF-TVKJYDDYSA-N

02Struttura e stereochimica

2D structurePubChem CID 5281417
Two-dimensional chemical structure of Esculin, CAS 531-75-9
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 3 rings, includes aromatic atoms, includes aliphatic carbon, has 5 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres5
Ring count3
Secondary amines0
Tertiary amines0
SMILESC1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChINon indicato

03Stereochemistry

The published structure contains 5 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres5Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 32Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04Stato in India

Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.

05Nomi e relazioni

API e farmaco progenitore

Esculin

Impurezze e composti correlati

Nomi e relazioni

  • Esculin
  • Aesculin/ Polychrom/ Polychrome
  • 531-75-9
  • Esculetin 6-O-glucoside
  • 6,7-Dihydroxycoumarin 6-glucoside
  • Esculetin 6-beta-D-glucoside
  • 6,7-Dihydroxycoumarin-6-O-glucoside
  • 7-Hydroxy-6-cumarinyl-glucosid
  • DTXSID7045318
  • 6-(beta-D-Glucopyranosyloxy)-7-hydroxy-cumarin
  • 1Y1L18LQAF
  • CHEBI:4853

Impurezze e composti correlati

    06Fonti