Simmondsin

CAS Registry Number®

51771-52-9

CAS Name

Simmondsin

Molecular Formula

C16H25NO9

Molecular Mass

375.37

Cite this Page

Simmondsin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=51771-52-9 (retrieved 2024-11-22) (CAS RN: 51771-52-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C16H25NO9/c1-23-9-5-8(7(3-4-17)11(19)15(9)24-2)25-16-14(22)13(21)12(20)10(6-18)26-16/h3,8-16,18-22H,5-6H2,1-2H3/b7-3+/t8-,9+,10-,11+,12-,13+,14-,15+,16-/m1/s1

InChIKey

InChIKey=KURSRHBVYUACKS-XGYNEUJOSA-N

SMILES

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

Canonical SMILES

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

Other Names for this Substance

  • Acetonitrile, 2-[(2S,3R,4S,6R)-6-(β-D-glucopyranosyloxy)-2-hydroxy-3,4-dimethoxycyclohexylidene]-, (2Z)-
  • Acetonitrile, [6-(β-D-glucopyranosyloxy)-2-hydroxy-3,4-dimethoxycyclohexylidene]-, [2S-(1Z,2α,3β,4β,6β)]-
  • Acetonitrile, [(2S,3R,4S,6R)-6-(β-D-glucopyranosyloxy)-2-hydroxy-3,4-dimethoxycyclohexylidene]-, (2Z)-
  • (2Z)-2-[(2S,3R,4S,6R)-6-(β-D-Glucopyranosyloxy)-2-hydroxy-3,4-dimethoxycyclohexylidene]acetonitrile
  • Simmondsin

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CAS INSIGHTSTM
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