acetic acid;(2S,3R,4R,5S)-2-fluoro-3,4,5-trihydroxyhexanal

C10H19FO8 — CID 157483617

IUPACacetic acid;(2S,3R,4R,5S)-2-fluoro-3,4,5-trihydroxyhexanal
SMILESCC(=O)O.CC(=O)O.C[C@H](O)[C@@H](O)[C@@H](O)[C@H](F)C=O
InChIInChI=1S/C6H11FO4.2C2H4O2/c1-3(9)5(10)6(11)4(7)2-8;2*1-2(3)4/h2-6,9-11H,1H3;2*1H3,(H,3,4)/t3-,4+,5+,6-;;/m0../s1
InChIKeyBWLGTULRJZQYAJ-SHQHISBTSA-N
MW286.25 g/mol
LogP-1.19
Rot. Bonds4

About acetic acid;(2S,3R,4R,5S)-2-fluoro-3,4,5-trihydroxyhexanal

acetic acid;(2S,3R,4R,5S)-2-fluoro-3,4,5-trihydroxyhexanal (PubChem CID 157483617) has the molecular formula C10H19FO8 and a molecular weight of 286.25 g/mol. Its IUPAC name is acetic acid;(2S,3R,4R,5S)-2-fluoro-3,4,5-trihydroxyhexanal.

Molecular Properties

Compound Nameacetic acid;(2S,3R,4R,5S)-2-fluoro-3,4,5-trihydroxyhexanal
PubChem CID157483617
Molecular FormulaC10H19FO8
Molecular Weight286.25 g/mol
Exact Mass286.11
IUPAC Nameacetic acid;(2S,3R,4R,5S)-2-fluoro-3,4,5-trihydroxyhexanal
SMILESCC(=O)O.CC(=O)O.C[C@H](O)[C@@H](O)[C@@H](O)[C@H](F)C=O
InChIInChI=1S/C6H11FO4.2C2H4O2/c1-3(9)5(10)6(11)4(7)2-8;2*1-2(3)4/h2-6,9-11H,1H3;2*1H3,(H,3,4)/t3-,4+,5+,6-;;/m0../s1
InChIKeyBWLGTULRJZQYAJ-SHQHISBTSA-N
XLogP-1.19
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 5-1.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze acetic acid;(2S,3R,4R,5S)-2-fluoro-3,4,5-trihydroxyhexanal with MolForge

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Related Compounds

2-oxopropanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal
CID 157349570
(2R)-2,3,4,5-tetrahydroxyhexanal
CID 71774580
(2R,3R,4S)-2,3,4,5-tetrahydroxyhexanal
CID 10855815
(2R,3R,4R,5R)-2,3,4,5-tetrahydroxyhexanal
CID 6453351
(2S,3R,4R,5S)-2,3,4,5-tetrahydroxy(1,2,3,4,5,6-13C6)hexanal
CID 131953208
(2S,3R,4S,5S)-3-(18F)fluoro-2,4,5-trihydroxyhexanal
CID 172832084
(2S,3R,4S,5R)-2-amino-3,4,5-trihydroxyhexanal
CID 5460919
ethane;2,3,4,5-tetrahydroxyhexanal
CID 174774074
(2S,3R,4R)-2-amino-3,4,5-trihydroxyhexanal
CID 131227229
(2S,3S,4R,5R)-2-(18F)fluoro-3,4,5,6-tetrahydroxyhexanal
CID 57328319
acetic acid;fluoroform
CID 87238268
(2S,3S,4S,5R)-hexane-2,3,4,5-tetrol
CID 92527383

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S,3R,4R,5S)-2-fluoro-3,4,5-trihydroxyhexanal?
The IUPAC name of acetic acid;(2S,3R,4R,5S)-2-fluoro-3,4,5-trihydroxyhexanal (CID 157483617) is acetic acid;(2S,3R,4R,5S)-2-fluoro-3,4,5-trihydroxyhexanal.
What is the SMILES notation for acetic acid;(2S,3R,4R,5S)-2-fluoro-3,4,5-trihydroxyhexanal?
The canonical SMILES for acetic acid;(2S,3R,4R,5S)-2-fluoro-3,4,5-trihydroxyhexanal is CC(=O)O.CC(=O)O.C[C@H](O)[C@@H](O)[C@@H](O)[C@H](F)C=O.
What is the InChIKey of acetic acid;(2S,3R,4R,5S)-2-fluoro-3,4,5-trihydroxyhexanal?
The InChIKey is BWLGTULRJZQYAJ-SHQHISBTSA-N. The full InChI is InChI=1S/C6H11FO4.2C2H4O2/c1-3(9)5(10)6(11)4(7)2-8;2*1-2(3)4/h2-6,9-11H,1H3;2*1H3,(H,3,4)/t3-,4+,5+,6-;;/m0../s1.
What are the key properties of acetic acid;(2S,3R,4R,5S)-2-fluoro-3,4,5-trihydroxyhexanal?
acetic acid;(2S,3R,4R,5S)-2-fluoro-3,4,5-trihydroxyhexanal has a molecular weight of 286.25 g/mol, XLogP of -1.19, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2S,3R,4R,5S)-2-fluoro-3,4,5-trihydroxyhexanal is sourced from PubChem (CID 157483617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).