(1R,4R,5R)-1,4,5-trihydroxy-3-[3-(trifluoromethyl)phenyl]cyclohex-2-ene-1-carboxylic acid

C14H13F3O5 — CID 6480944

IUPAC(1R,4R,5R)-1,4,5-trihydroxy-3-[3-(trifluoromethyl)phenyl]cyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)[C@]1(O)C=C(c2cccc(C(F)(F)F)c2)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C14H13F3O5/c15-14(16,17)8-3-1-2-7(4-8)9-5-13(22,12(20)21)6-10(18)11(9)19/h1-5,10-11,18-19,22H,6H2,(H,20,21)/t10-,11-,13+/m1/s1
InChIKeyOPAACZWTUWGSBE-WZRBSPASSA-N
MW318.25 g/mol
LogP1.03
Rot. Bonds2

About (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(trifluoromethyl)phenyl]cyclohex-2-ene-1-carboxylic acid

(1R,4R,5R)-1,4,5-trihydroxy-3-[3-(trifluoromethyl)phenyl]cyclohex-2-ene-1-carboxylic acid (PubChem CID 6480944) has the molecular formula C14H13F3O5 and a molecular weight of 318.25 g/mol. Its IUPAC name is (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(trifluoromethyl)phenyl]cyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,5R)-1,4,5-trihydroxy-3-[3-(trifluoromethyl)phenyl]cyclohex-2-ene-1-carboxylic acid
PubChem CID6480944
Molecular FormulaC14H13F3O5
Molecular Weight318.25 g/mol
Exact Mass318.07
IUPAC Name(1R,4R,5R)-1,4,5-trihydroxy-3-[3-(trifluoromethyl)phenyl]cyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)[C@]1(O)C=C(c2cccc(C(F)(F)F)c2)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C14H13F3O5/c15-14(16,17)8-3-1-2-7(4-8)9-5-13(22,12(20)21)6-10(18)11(9)19/h1-5,10-11,18-19,22H,6H2,(H,20,21)/t10-,11-,13+/m1/s1
InChIKeyOPAACZWTUWGSBE-WZRBSPASSA-N
XLogP1.03
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(trifluoromethyl)phenyl]cyclohex-2-ene-1-carboxylic acid?
The IUPAC name of (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(trifluoromethyl)phenyl]cyclohex-2-ene-1-carboxylic acid (CID 6480944) is (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(trifluoromethyl)phenyl]cyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(trifluoromethyl)phenyl]cyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(trifluoromethyl)phenyl]cyclohex-2-ene-1-carboxylic acid is O=C(O)[C@]1(O)C=C(c2cccc(C(F)(F)F)c2)[C@@H](O)[C@H](O)C1.
What is the InChIKey of (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(trifluoromethyl)phenyl]cyclohex-2-ene-1-carboxylic acid?
The InChIKey is OPAACZWTUWGSBE-WZRBSPASSA-N. The full InChI is InChI=1S/C14H13F3O5/c15-14(16,17)8-3-1-2-7(4-8)9-5-13(22,12(20)21)6-10(18)11(9)19/h1-5,10-11,18-19,22H,6H2,(H,20,21)/t10-,11-,13+/m1/s1.
What are the key properties of (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(trifluoromethyl)phenyl]cyclohex-2-ene-1-carboxylic acid?
(1R,4R,5R)-1,4,5-trihydroxy-3-[3-(trifluoromethyl)phenyl]cyclohex-2-ene-1-carboxylic acid has a molecular weight of 318.25 g/mol, XLogP of 1.03, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(trifluoromethyl)phenyl]cyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 6480944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).