(2S,4S)-1,1-difluoro-2,4,5-trihydroxypentan-3-one

C5H8F2O4 — CID 54137036

IUPAC(2S,4S)-1,1-difluoro-2,4,5-trihydroxypentan-3-one
SMILESO=C([C@@H](O)CO)[C@H](O)C(F)F
InChIInChI=1S/C5H8F2O4/c6-5(7)4(11)3(10)2(9)1-8/h2,4-5,8-9,11H,1H2/t2-,4-/m0/s1
InChIKeyNYLLPRKTWZEKMI-OKKQSCSOSA-N
MW170.11 g/mol
LogP-1.47
Rot. Bonds4

About (2S,4S)-1,1-difluoro-2,4,5-trihydroxypentan-3-one

(2S,4S)-1,1-difluoro-2,4,5-trihydroxypentan-3-one (PubChem CID 54137036) has the molecular formula C5H8F2O4 and a molecular weight of 170.11 g/mol. Its IUPAC name is (2S,4S)-1,1-difluoro-2,4,5-trihydroxypentan-3-one.

Molecular Properties

Compound Name(2S,4S)-1,1-difluoro-2,4,5-trihydroxypentan-3-one
PubChem CID54137036
Molecular FormulaC5H8F2O4
Molecular Weight170.11 g/mol
Exact Mass170.04
IUPAC Name(2S,4S)-1,1-difluoro-2,4,5-trihydroxypentan-3-one
SMILESO=C([C@@H](O)CO)[C@H](O)C(F)F
InChIInChI=1S/C5H8F2O4/c6-5(7)4(11)3(10)2(9)1-8/h2,4-5,8-9,11H,1H2/t2-,4-/m0/s1
InChIKeyNYLLPRKTWZEKMI-OKKQSCSOSA-N
XLogP-1.47
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.11
LogP ≤ 5-1.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-1,2,4,5-tetrahydroxypentan-3-one
CID 54455604
4,5-dihydroxy-3-oxo-2-sulfanylpentanoic acid
CID 21248660
(2S,4R,5S)-1-fluoro-1,2,4,5,6-pentahydroxyhexan-3-one
CID 54303435
(4R,5R)-1-fluoro-1,2,4,5,6-pentahydroxyhexan-3-one
CID 54303436
(2R,4S)-1,2,4-trihydroxy-5-(hydroxyamino)pentan-3-one
CID 123362712
2,3-dihydroxypropanoic acid
CID 175601105
(2R,3R)-1,2,3,5,7-pentahydroxyheptan-4-one
CID 56630304
alumane;2,3-dihydroxypropanoic acid
CID 173322444
CID 131873477
CID 131873477
CID 156591905
CID 156591905
CID 158303129
CID 158303129
tetrakis(2,3-dihydroxypropanoic acid);silane
CID 174191422

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1,1-difluoro-2,4,5-trihydroxypentan-3-one?
The IUPAC name of (2S,4S)-1,1-difluoro-2,4,5-trihydroxypentan-3-one (CID 54137036) is (2S,4S)-1,1-difluoro-2,4,5-trihydroxypentan-3-one.
What is the SMILES notation for (2S,4S)-1,1-difluoro-2,4,5-trihydroxypentan-3-one?
The canonical SMILES for (2S,4S)-1,1-difluoro-2,4,5-trihydroxypentan-3-one is O=C([C@@H](O)CO)[C@H](O)C(F)F.
What is the InChIKey of (2S,4S)-1,1-difluoro-2,4,5-trihydroxypentan-3-one?
The InChIKey is NYLLPRKTWZEKMI-OKKQSCSOSA-N. The full InChI is InChI=1S/C5H8F2O4/c6-5(7)4(11)3(10)2(9)1-8/h2,4-5,8-9,11H,1H2/t2-,4-/m0/s1.
What are the key properties of (2S,4S)-1,1-difluoro-2,4,5-trihydroxypentan-3-one?
(2S,4S)-1,1-difluoro-2,4,5-trihydroxypentan-3-one has a molecular weight of 170.11 g/mol, XLogP of -1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1,1-difluoro-2,4,5-trihydroxypentan-3-one is sourced from PubChem (CID 54137036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).