2,3,4,5,6-pentahydroxyhexanal;(2S)-pyrrolidine-2-carboxylic acid

C11H21NO8 — CID 174433302

IUPAC2,3,4,5,6-pentahydroxyhexanal;(2S)-pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1.O=CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H12O6.C5H9NO2/c7-1-3(9)5(11)6(12)4(10)2-8;7-5(8)4-2-1-3-6-4/h1,3-6,8-12H,2H2;4,6H,1-3H2,(H,7,8)/t;4-/m.0/s1
InChIKeyYEYBNBALIONZOA-VWMHFEHESA-N
MW295.29 g/mol
LogP-3.56
Rot. Bonds6

About 2,3,4,5,6-pentahydroxyhexanal;(2S)-pyrrolidine-2-carboxylic acid

2,3,4,5,6-pentahydroxyhexanal;(2S)-pyrrolidine-2-carboxylic acid (PubChem CID 174433302) has the molecular formula C11H21NO8 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2,3,4,5,6-pentahydroxyhexanal;(2S)-pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2,3,4,5,6-pentahydroxyhexanal;(2S)-pyrrolidine-2-carboxylic acid
PubChem CID174433302
Molecular FormulaC11H21NO8
Molecular Weight295.29 g/mol
Exact Mass295.13
IUPAC Name2,3,4,5,6-pentahydroxyhexanal;(2S)-pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1.O=CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H12O6.C5H9NO2/c7-1-3(9)5(11)6(12)4(10)2-8;7-5(8)4-2-1-3-6-4/h1,3-6,8-12H,2H2;4,6H,1-3H2,(H,7,8)/t;4-/m.0/s1
InChIKeyYEYBNBALIONZOA-VWMHFEHESA-N
XLogP-3.56
TPSA167.55 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.29
LogP ≤ 5-3.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

propane-1,2,3-triol;(2S)-pyrrolidine-2-carboxylic acid;hydrate
CID 86711776
formic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 67621740
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
pyrrolidine-2-carboxylic acid
CID 614
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
hydrogen peroxide;(2S)-pyrrolidine-2-carboxylic acid
CID 158114560
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(213C)azolidine-2-carboxylic acid
CID 10290769
argon;(2S)-pyrrolidine-2-carboxylic acid
CID 160825816
acetic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 173049059
but-2-enedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 159896498
acetic acid;azane;2,3,4,5,6-pentahydroxyhexanal
CID 174736438

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentahydroxyhexanal;(2S)-pyrrolidine-2-carboxylic acid?
The IUPAC name of 2,3,4,5,6-pentahydroxyhexanal;(2S)-pyrrolidine-2-carboxylic acid (CID 174433302) is 2,3,4,5,6-pentahydroxyhexanal;(2S)-pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2,3,4,5,6-pentahydroxyhexanal;(2S)-pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2,3,4,5,6-pentahydroxyhexanal;(2S)-pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1.O=CC(O)C(O)C(O)C(O)CO.
What is the InChIKey of 2,3,4,5,6-pentahydroxyhexanal;(2S)-pyrrolidine-2-carboxylic acid?
The InChIKey is YEYBNBALIONZOA-VWMHFEHESA-N. The full InChI is InChI=1S/C6H12O6.C5H9NO2/c7-1-3(9)5(11)6(12)4(10)2-8;7-5(8)4-2-1-3-6-4/h1,3-6,8-12H,2H2;4,6H,1-3H2,(H,7,8)/t;4-/m.0/s1.
What are the key properties of 2,3,4,5,6-pentahydroxyhexanal;(2S)-pyrrolidine-2-carboxylic acid?
2,3,4,5,6-pentahydroxyhexanal;(2S)-pyrrolidine-2-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of -3.56, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentahydroxyhexanal;(2S)-pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 174433302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).