(1S,4R,5S)-3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid

C7H9FO5 — CID 46936488

IUPAC(1S,4R,5S)-3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)[C@@]1(O)C=C(F)[C@H](O)[C@@H](O)C1
InChIInChI=1S/C7H9FO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h1,4-5,9-10,13H,2H2,(H,11,12)/t4-,5-,7+/m0/s1
InChIKeyDGZQZSSRYAJDAX-KZLJYQGOSA-N
MW192.14 g/mol
LogP-1.22
Rot. Bonds1

About (1S,4R,5S)-3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid

(1S,4R,5S)-3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid (PubChem CID 46936488) has the molecular formula C7H9FO5 and a molecular weight of 192.14 g/mol. Its IUPAC name is (1S,4R,5S)-3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,5S)-3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
PubChem CID46936488
Molecular FormulaC7H9FO5
Molecular Weight192.14 g/mol
Exact Mass192.04
IUPAC Name(1S,4R,5S)-3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)[C@@]1(O)C=C(F)[C@H](O)[C@@H](O)C1
InChIInChI=1S/C7H9FO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h1,4-5,9-10,13H,2H2,(H,11,12)/t4-,5-,7+/m0/s1
InChIKeyDGZQZSSRYAJDAX-KZLJYQGOSA-N
XLogP-1.22
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.14
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S)-3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid?
The IUPAC name of (1S,4R,5S)-3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid (CID 46936488) is (1S,4R,5S)-3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for (1S,4R,5S)-3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for (1S,4R,5S)-3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid is O=C(O)[C@@]1(O)C=C(F)[C@H](O)[C@@H](O)C1.
What is the InChIKey of (1S,4R,5S)-3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid?
The InChIKey is DGZQZSSRYAJDAX-KZLJYQGOSA-N. The full InChI is InChI=1S/C7H9FO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h1,4-5,9-10,13H,2H2,(H,11,12)/t4-,5-,7+/m0/s1.
What are the key properties of (1S,4R,5S)-3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid?
(1S,4R,5S)-3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid has a molecular weight of 192.14 g/mol, XLogP of -1.22, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S)-3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 46936488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).