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

C5H7F3O4 — CID 152743649

IUPAC(3S,4R)-1,1,1-trifluoro-3,4,5-trihydroxypentan-2-one
SMILESO=C([C@@H](O)[C@H](O)CO)C(F)(F)F
InChIInChI=1S/C5H7F3O4/c6-5(7,8)4(12)3(11)2(10)1-9/h2-3,9-11H,1H2/t2-,3+/m1/s1
InChIKeyWIQXAULCPNNCOP-GBXIJSLDSA-N
MW188.10 g/mol
LogP-1.17
Rot. Bonds3

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

(3S,4R)-1,1,1-trifluoro-3,4,5-trihydroxypentan-2-one (PubChem CID 152743649) has the molecular formula C5H7F3O4 and a molecular weight of 188.10 g/mol. Its IUPAC name is (3S,4R)-1,1,1-trifluoro-3,4,5-trihydroxypentan-2-one.

Molecular Properties

Compound Name(3S,4R)-1,1,1-trifluoro-3,4,5-trihydroxypentan-2-one
PubChem CID152743649
Molecular FormulaC5H7F3O4
Molecular Weight188.10 g/mol
Exact Mass188.03
IUPAC Name(3S,4R)-1,1,1-trifluoro-3,4,5-trihydroxypentan-2-one
SMILESO=C([C@@H](O)[C@H](O)CO)C(F)(F)F
InChIInChI=1S/C5H7F3O4/c6-5(7,8)4(12)3(11)2(10)1-9/h2-3,9-11H,1H2/t2-,3+/m1/s1
InChIKeyWIQXAULCPNNCOP-GBXIJSLDSA-N
XLogP-1.17
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.10
LogP ≤ 5-1.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,3S)-5,5,5-trifluoro-2,3-dihydroxy-4-oxopentyl] dihydrogen phosphate
CID 11300138
3-bromo-1,1,1-trifluoro-3-hydroxypropan-2-one
CID 162585373
(2R,3S)-2,3,4-trihydroxybutanoate
CID 162224671
(3S,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 118855885
(2R,3S)-2,3,4-trihydroxybutanoic acid;hydrochloride
CID 162317109
(3R,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 90469716
(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,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;2,2,2-trifluoroacetic acid
CID 157246185
(3R)-3,4,5-trihydroxy-2-oxopentanoic acid
CID 123252799
phosphane;1,3,4,5-tetrahydroxypentan-2-one
CID 170344505
(2R,3R,4S,5R)-7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluoro-1,2,3,4,5-pentahydroxytetradecan-6-one
CID 18664169

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1,1,1-trifluoro-3,4,5-trihydroxypentan-2-one?
The IUPAC name of (3S,4R)-1,1,1-trifluoro-3,4,5-trihydroxypentan-2-one (CID 152743649) is (3S,4R)-1,1,1-trifluoro-3,4,5-trihydroxypentan-2-one.
What is the SMILES notation for (3S,4R)-1,1,1-trifluoro-3,4,5-trihydroxypentan-2-one?
The canonical SMILES for (3S,4R)-1,1,1-trifluoro-3,4,5-trihydroxypentan-2-one is O=C([C@@H](O)[C@H](O)CO)C(F)(F)F.
What is the InChIKey of (3S,4R)-1,1,1-trifluoro-3,4,5-trihydroxypentan-2-one?
The InChIKey is WIQXAULCPNNCOP-GBXIJSLDSA-N. The full InChI is InChI=1S/C5H7F3O4/c6-5(7,8)4(12)3(11)2(10)1-9/h2-3,9-11H,1H2/t2-,3+/m1/s1.
What are the key properties of (3S,4R)-1,1,1-trifluoro-3,4,5-trihydroxypentan-2-one?
(3S,4R)-1,1,1-trifluoro-3,4,5-trihydroxypentan-2-one has a molecular weight of 188.10 g/mol, XLogP of -1.17, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1,1,1-trifluoro-3,4,5-trihydroxypentan-2-one is sourced from PubChem (CID 152743649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).