(1S,2S,3S,4S)-3-fluoro-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol

C7H11FO4 — CID 134812744

IUPAC(1S,2S,3S,4S)-3-fluoro-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol
SMILESOCC1=C[C@H](O)[C@H](F)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H11FO4/c8-5-4(10)1-3(2-9)6(11)7(5)12/h1,4-7,9-12H,2H2/t4-,5-,6-,7+/m0/s1
InChIKeyGCEFMEUYUSFIFI-ZTYPAOSTSA-N
MW178.16 g/mol
LogP-1.66
Rot. Bonds1

About (1S,2S,3S,4S)-3-fluoro-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol

(1S,2S,3S,4S)-3-fluoro-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol (PubChem CID 134812744) has the molecular formula C7H11FO4 and a molecular weight of 178.16 g/mol. Its IUPAC name is (1S,2S,3S,4S)-3-fluoro-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol.

Molecular Properties

Compound Name(1S,2S,3S,4S)-3-fluoro-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol
PubChem CID134812744
Molecular FormulaC7H11FO4
Molecular Weight178.16 g/mol
Exact Mass178.06
IUPAC Name(1S,2S,3S,4S)-3-fluoro-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol
SMILESOCC1=C[C@H](O)[C@H](F)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H11FO4/c8-5-4(10)1-3(2-9)6(11)7(5)12/h1,4-7,9-12H,2H2/t4-,5-,6-,7+/m0/s1
InChIKeyGCEFMEUYUSFIFI-ZTYPAOSTSA-N
XLogP-1.66
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 5-1.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,4S)-3-fluoro-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S)-3-fluoro-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol?
The IUPAC name of (1S,2S,3S,4S)-3-fluoro-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol (CID 134812744) is (1S,2S,3S,4S)-3-fluoro-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol.
What is the SMILES notation for (1S,2S,3S,4S)-3-fluoro-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol?
The canonical SMILES for (1S,2S,3S,4S)-3-fluoro-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol is OCC1=C[C@H](O)[C@H](F)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2S,3S,4S)-3-fluoro-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol?
The InChIKey is GCEFMEUYUSFIFI-ZTYPAOSTSA-N. The full InChI is InChI=1S/C7H11FO4/c8-5-4(10)1-3(2-9)6(11)7(5)12/h1,4-7,9-12H,2H2/t4-,5-,6-,7+/m0/s1.
What are the key properties of (1S,2S,3S,4S)-3-fluoro-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol?
(1S,2S,3S,4S)-3-fluoro-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol has a molecular weight of 178.16 g/mol, XLogP of -1.66, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S)-3-fluoro-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol is sourced from PubChem (CID 134812744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).