fluoro (1S,5S)-5-hydroxycyclohex-3-ene-1-carboxylate

C7H9FO3 — CID 144771616

IUPACfluoro (1S,5S)-5-hydroxycyclohex-3-ene-1-carboxylate
SMILESO=C(OF)[C@H]1CC=C[C@@H](O)C1
InChIInChI=1S/C7H9FO3/c8-11-7(10)5-2-1-3-6(9)4-5/h1,3,5-6,9H,2,4H2/t5-,6+/m0/s1
InChIKeyGWECLYQEOKKBBP-NTSWFWBYSA-N
MW160.14 g/mol
LogP0.74
Rot. Bonds1

About fluoro (1S,5S)-5-hydroxycyclohex-3-ene-1-carboxylate

fluoro (1S,5S)-5-hydroxycyclohex-3-ene-1-carboxylate (PubChem CID 144771616) has the molecular formula C7H9FO3 and a molecular weight of 160.14 g/mol. Its IUPAC name is fluoro (1S,5S)-5-hydroxycyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namefluoro (1S,5S)-5-hydroxycyclohex-3-ene-1-carboxylate
PubChem CID144771616
Molecular FormulaC7H9FO3
Molecular Weight160.14 g/mol
Exact Mass160.05
IUPAC Namefluoro (1S,5S)-5-hydroxycyclohex-3-ene-1-carboxylate
SMILESO=C(OF)[C@H]1CC=C[C@@H](O)C1
InChIInChI=1S/C7H9FO3/c8-11-7(10)5-2-1-3-6(9)4-5/h1,3,5-6,9H,2,4H2/t5-,6+/m0/s1
InChIKeyGWECLYQEOKKBBP-NTSWFWBYSA-N
XLogP0.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.14
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of fluoro (1S,5S)-5-hydroxycyclohex-3-ene-1-carboxylate?
The IUPAC name of fluoro (1S,5S)-5-hydroxycyclohex-3-ene-1-carboxylate (CID 144771616) is fluoro (1S,5S)-5-hydroxycyclohex-3-ene-1-carboxylate.
What is the SMILES notation for fluoro (1S,5S)-5-hydroxycyclohex-3-ene-1-carboxylate?
The canonical SMILES for fluoro (1S,5S)-5-hydroxycyclohex-3-ene-1-carboxylate is O=C(OF)[C@H]1CC=C[C@@H](O)C1.
What is the InChIKey of fluoro (1S,5S)-5-hydroxycyclohex-3-ene-1-carboxylate?
The InChIKey is GWECLYQEOKKBBP-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H9FO3/c8-11-7(10)5-2-1-3-6(9)4-5/h1,3,5-6,9H,2,4H2/t5-,6+/m0/s1.
What are the key properties of fluoro (1S,5S)-5-hydroxycyclohex-3-ene-1-carboxylate?
fluoro (1S,5S)-5-hydroxycyclohex-3-ene-1-carboxylate has a molecular weight of 160.14 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro (1S,5S)-5-hydroxycyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 144771616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).