(2S,3S,4R,5R)-2-(18F)fluoro-3,4,5,6-tetrahydroxyhexanal

C6H11FO5 — CID 57328319

IUPAC(2S,3S,4R,5R)-2-(18F)fluoro-3,4,5,6-tetrahydroxyhexanal
SMILESO=C[C@@H]([18F])[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H11FO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2H2/t3-,4-,5-,6-/m1/s1/i7-1
InChIKeyAOYNUTHNTBLRMT-RBQTWWAMSA-N
MW181.15 g/mol
LogP-2.40
Rot. Bonds5

About (2S,3S,4R,5R)-2-(18F)fluoro-3,4,5,6-tetrahydroxyhexanal

(2S,3S,4R,5R)-2-(18F)fluoro-3,4,5,6-tetrahydroxyhexanal (PubChem CID 57328319) has the molecular formula C6H11FO5 and a molecular weight of 181.15 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(18F)fluoro-3,4,5,6-tetrahydroxyhexanal.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-(18F)fluoro-3,4,5,6-tetrahydroxyhexanal
PubChem CID57328319
Molecular FormulaC6H11FO5
Molecular Weight181.15 g/mol
Exact Mass181.06
IUPAC Name(2S,3S,4R,5R)-2-(18F)fluoro-3,4,5,6-tetrahydroxyhexanal
SMILESO=C[C@@H]([18F])[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H11FO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2H2/t3-,4-,5-,6-/m1/s1/i7-1
InChIKeyAOYNUTHNTBLRMT-RBQTWWAMSA-N
XLogP-2.40
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 5-2.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

formic acid;hexane-1,2,3,4,5,6-hexol
CID 139544091
(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
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
benzene;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 161438638
azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 173336808
2,3,4,5,6-pentahydroxyhexanal;trihydrate
CID 174605740
3,4,5,6-tetrahydroxy-2-sulfanylhexanal
CID 174770930
(2R,3S,4S,5R,6R,7R,8R)-2,3,4,5,6,7,8,9-octahydroxynonanal
CID 87088979

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-(18F)fluoro-3,4,5,6-tetrahydroxyhexanal?
The IUPAC name of (2S,3S,4R,5R)-2-(18F)fluoro-3,4,5,6-tetrahydroxyhexanal (CID 57328319) is (2S,3S,4R,5R)-2-(18F)fluoro-3,4,5,6-tetrahydroxyhexanal.
What is the SMILES notation for (2S,3S,4R,5R)-2-(18F)fluoro-3,4,5,6-tetrahydroxyhexanal?
The canonical SMILES for (2S,3S,4R,5R)-2-(18F)fluoro-3,4,5,6-tetrahydroxyhexanal is O=C[C@@H]([18F])[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2S,3S,4R,5R)-2-(18F)fluoro-3,4,5,6-tetrahydroxyhexanal?
The InChIKey is AOYNUTHNTBLRMT-RBQTWWAMSA-N. The full InChI is InChI=1S/C6H11FO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2H2/t3-,4-,5-,6-/m1/s1/i7-1.
What are the key properties of (2S,3S,4R,5R)-2-(18F)fluoro-3,4,5,6-tetrahydroxyhexanal?
(2S,3S,4R,5R)-2-(18F)fluoro-3,4,5,6-tetrahydroxyhexanal has a molecular weight of 181.15 g/mol, XLogP of -2.40, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-(18F)fluoro-3,4,5,6-tetrahydroxyhexanal is sourced from PubChem (CID 57328319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).