(2S,4R,5S)-1-fluoro-1,2,4,5,6-pentahydroxyhexan-3-one

C6H11FO6 — CID 54303435

IUPAC(2S,4R,5S)-1-fluoro-1,2,4,5,6-pentahydroxyhexan-3-one
SMILESO=C([C@H](O)C(O)F)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C6H11FO6/c7-6(13)5(12)4(11)3(10)2(9)1-8/h2-3,5-6,8-10,12-13H,1H2/t2-,3+,5-,6?/m0/s1
InChIKeySFVFPTRWEVPDPE-KRNFHYLMSA-N
MW198.15 g/mol
LogP-3.08
Rot. Bonds5

About (2S,4R,5S)-1-fluoro-1,2,4,5,6-pentahydroxyhexan-3-one

(2S,4R,5S)-1-fluoro-1,2,4,5,6-pentahydroxyhexan-3-one (PubChem CID 54303435) has the molecular formula C6H11FO6 and a molecular weight of 198.15 g/mol. Its IUPAC name is (2S,4R,5S)-1-fluoro-1,2,4,5,6-pentahydroxyhexan-3-one.

Molecular Properties

Compound Name(2S,4R,5S)-1-fluoro-1,2,4,5,6-pentahydroxyhexan-3-one
PubChem CID54303435
Molecular FormulaC6H11FO6
Molecular Weight198.15 g/mol
Exact Mass198.05
IUPAC Name(2S,4R,5S)-1-fluoro-1,2,4,5,6-pentahydroxyhexan-3-one
SMILESO=C([C@H](O)C(O)F)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C6H11FO6/c7-6(13)5(12)4(11)3(10)2(9)1-8/h2-3,5-6,8-10,12-13H,1H2/t2-,3+,5-,6?/m0/s1
InChIKeySFVFPTRWEVPDPE-KRNFHYLMSA-N
XLogP-3.08
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.15
LogP ≤ 5-3.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(4R,5R)-1-fluoro-1,2,4,5,6-pentahydroxyhexan-3-one
CID 54303436
(2S,3S,5R)-1,2,3,5,6-pentahydroxyheptan-4-one
CID 54092437
(2R,3R,4R,6R,7R,8S)-1,2,3,4,6,7,8,9-octahydroxynonan-5-one
CID 54572556
2,4,5,6-tetrahydroxy-3-oxohexanoic acid
CID 95
(2R,3R)-1,2,3,5-tetrahydroxy-6-methoxyheptan-4-one
CID 54201894
(2R,3R)-1,2,3,5,7-pentahydroxyheptan-4-one
CID 56630304
(2S,4R,5R)-2,4,5,6-tetrahydroxy-1-(hydroxyamino)hexan-3-one
CID 54075465
(3S,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 118855885
(2R,3S)-2,3,4-trihydroxybutanoate
CID 162224671
(2R,3S)-2,3,4-trihydroxybutanoic acid;hydrochloride
CID 162317109
(3R,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 90469716
(3S,4R)-1,1,1-trifluoro-3,4,5-trihydroxypentan-2-one
CID 152743649

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-1-fluoro-1,2,4,5,6-pentahydroxyhexan-3-one?
The IUPAC name of (2S,4R,5S)-1-fluoro-1,2,4,5,6-pentahydroxyhexan-3-one (CID 54303435) is (2S,4R,5S)-1-fluoro-1,2,4,5,6-pentahydroxyhexan-3-one.
What is the SMILES notation for (2S,4R,5S)-1-fluoro-1,2,4,5,6-pentahydroxyhexan-3-one?
The canonical SMILES for (2S,4R,5S)-1-fluoro-1,2,4,5,6-pentahydroxyhexan-3-one is O=C([C@H](O)C(O)F)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,4R,5S)-1-fluoro-1,2,4,5,6-pentahydroxyhexan-3-one?
The InChIKey is SFVFPTRWEVPDPE-KRNFHYLMSA-N. The full InChI is InChI=1S/C6H11FO6/c7-6(13)5(12)4(11)3(10)2(9)1-8/h2-3,5-6,8-10,12-13H,1H2/t2-,3+,5-,6?/m0/s1.
What are the key properties of (2S,4R,5S)-1-fluoro-1,2,4,5,6-pentahydroxyhexan-3-one?
(2S,4R,5S)-1-fluoro-1,2,4,5,6-pentahydroxyhexan-3-one has a molecular weight of 198.15 g/mol, XLogP of -3.08, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-1-fluoro-1,2,4,5,6-pentahydroxyhexan-3-one is sourced from PubChem (CID 54303435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).