3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanenitrile

C9H17NO6 — CID 20747913

IUPAC3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanenitrile
SMILESN#CCCOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H17NO6/c10-2-1-3-16-5-7(13)9(15)8(14)6(12)4-11/h6-9,11-15H,1,3-5H2/t6-,7+,8-,9-/m1/s1
InChIKeyGNMOTQQCGUGHHT-BZNPZCIMSA-N
MW235.24 g/mol
LogP-2.65
Rot. Bonds8

About 3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanenitrile

3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanenitrile (PubChem CID 20747913) has the molecular formula C9H17NO6 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanenitrile.

Molecular Properties

Compound Name3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanenitrile
PubChem CID20747913
Molecular FormulaC9H17NO6
Molecular Weight235.24 g/mol
Exact Mass235.11
IUPAC Name3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanenitrile
SMILESN#CCCOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H17NO6/c10-2-1-3-16-5-7(13)9(15)8(14)6(12)4-11/h6-9,11-15H,1,3-5H2/t6-,7+,8-,9-/m1/s1
InChIKeyGNMOTQQCGUGHHT-BZNPZCIMSA-N
XLogP-2.65
TPSA134.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 5-2.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(2-hydroxyethoxy)hexane-1,2,3,4,5-pentol
CID 22287921
6-[16-(2,3,4,5,6-pentahydroxyhexoxy)hexadecoxy]hexane-1,2,3,4,5-pentol
CID 550069
acetic acid;3-[(2R,3R,4S)-2,3,4-trihydroxy-5-oxopentoxy]propanenitrile
CID 173012623
(2R,3R,4R,5S)-6-(11-sulfanylundecoxy)hexane-1,2,3,4,5-pentol
CID 101466075
(2R,3R,4R,5R)-6-methoxyhexane-1,2,3,4,5-pentol
CID 18653298
3-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]propanenitrile
CID 177118275
[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]methylphosphonic acid
CID 88598237
alumane;(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;hydrate
CID 173000212
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanoic acid
CID 57194035

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanenitrile?
The IUPAC name of 3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanenitrile (CID 20747913) is 3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanenitrile.
What is the SMILES notation for 3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanenitrile?
The canonical SMILES for 3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanenitrile is N#CCCOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanenitrile?
The InChIKey is GNMOTQQCGUGHHT-BZNPZCIMSA-N. The full InChI is InChI=1S/C9H17NO6/c10-2-1-3-16-5-7(13)9(15)8(14)6(12)4-11/h6-9,11-15H,1,3-5H2/t6-,7+,8-,9-/m1/s1.
What are the key properties of 3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanenitrile?
3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanenitrile has a molecular weight of 235.24 g/mol, XLogP of -2.65, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]propanenitrile is sourced from PubChem (CID 20747913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).