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

C13H13FO5 — CID 6480941

IUPAC(1R,4R,5R)-3-(4-fluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)[C@]1(O)C=C(c2ccc(F)cc2)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C13H13FO5/c14-8-3-1-7(2-4-8)9-5-13(19,12(17)18)6-10(15)11(9)16/h1-5,10-11,15-16,19H,6H2,(H,17,18)/t10-,11-,13+/m1/s1
InChIKeySYASNCLOYWGRTC-WZRBSPASSA-N
MW268.24 g/mol
LogP0.15
Rot. Bonds2

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

(1R,4R,5R)-3-(4-fluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid (PubChem CID 6480941) has the molecular formula C13H13FO5 and a molecular weight of 268.24 g/mol. Its IUPAC name is (1R,4R,5R)-3-(4-fluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,5R)-3-(4-fluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
PubChem CID6480941
Molecular FormulaC13H13FO5
Molecular Weight268.24 g/mol
Exact Mass268.07
IUPAC Name(1R,4R,5R)-3-(4-fluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)[C@]1(O)C=C(c2ccc(F)cc2)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C13H13FO5/c14-8-3-1-7(2-4-8)9-5-13(19,12(17)18)6-10(15)11(9)16/h1-5,10-11,15-16,19H,6H2,(H,17,18)/t10-,11-,13+/m1/s1
InChIKeySYASNCLOYWGRTC-WZRBSPASSA-N
XLogP0.15
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (1R,4R,5R)-3-(4-fluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid 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 (1R,4R,5R)-3-(4-fluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid?
The IUPAC name of (1R,4R,5R)-3-(4-fluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid (CID 6480941) is (1R,4R,5R)-3-(4-fluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for (1R,4R,5R)-3-(4-fluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for (1R,4R,5R)-3-(4-fluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid is O=C(O)[C@]1(O)C=C(c2ccc(F)cc2)[C@@H](O)[C@H](O)C1.
What is the InChIKey of (1R,4R,5R)-3-(4-fluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid?
The InChIKey is SYASNCLOYWGRTC-WZRBSPASSA-N. The full InChI is InChI=1S/C13H13FO5/c14-8-3-1-7(2-4-8)9-5-13(19,12(17)18)6-10(15)11(9)16/h1-5,10-11,15-16,19H,6H2,(H,17,18)/t10-,11-,13+/m1/s1.
What are the key properties of (1R,4R,5R)-3-(4-fluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid?
(1R,4R,5R)-3-(4-fluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid has a molecular weight of 268.24 g/mol, XLogP of 0.15, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-3-(4-fluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 6480941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).