Didemethylsimmondsin

CAS Registry Number®

135074-86-1

CAS Name

Didemethylsimmondsin

Molecular Formula

C14H21NO9

Molecular Mass

347.32

Cite this Page

Didemethylsimmondsin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=135074-86-1 (retrieved 2024-12-27) (CAS RN: 135074-86-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C14H21NO9/c15-2-1-5-7(3-6(17)10(19)9(5)18)23-14-13(22)12(21)11(20)8(4-16)24-14/h1,6-14,16-22H,3-4H2/b5-1+/t6-,7+,8+,9-,10-,11+,12-,13+,14+/m0/s1

InChIKey

InChIKey=MRQYIJOEUFLPMV-ADMGTIFDSA-N

SMILES

O([C@H]1/C(=C\C#N)/[C@H](O)[C@@H](O)[C@@H](O)C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O

Canonical SMILES

N#CC=C1C(O)C(O)C(O)CC1OC2OC(CO)C(O)C(O)C2O

Other Names for this Substance

  • Acetonitrile, 2-[(2S,3S,4S,6R)-6-(β-D-glucopyranosyloxy)-2,3,4-trihydroxycyclohexylidene]-, (2Z)-
  • Acetonitrile, [6-(β-D-glucopyranosyloxy)-2,3,4-trihydroxycyclohexylidene]-, [2S-(1Z,2α,3β,4β,6β)]-
  • Acetonitrile, [(2S,3S,4S,6R)-6-(β-D-glucopyranosyloxy)-2,3,4-trihydroxycyclohexylidene]-, (2Z)-
  • (2Z)-2-[(2S,3S,4S,6R)-6-(β-D-Glucopyranosyloxy)-2,3,4-trihydroxycyclohexylidene]acetonitrile
  • 4,5-Didemethylsimmondsin

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