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

C16H13F3O5 — CID 52914437

IUPAC(1R,4R,5R)-1,4,5-trihydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]cyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)[C@]1(O)C=C(C#Cc2cccc(C(F)(F)F)c2)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C16H13F3O5/c17-16(18,19)11-3-1-2-9(6-11)4-5-10-7-15(24,14(22)23)8-12(20)13(10)21/h1-3,6-7,12-13,20-21,24H,8H2,(H,22,23)/t12-,13-,15+/m1/s1
InChIKeyIAQFVXAPLPGJED-NFAWXSAZSA-N
MW342.27 g/mol
LogP0.92
Rot. Bonds1

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

(1R,4R,5R)-1,4,5-trihydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]cyclohex-2-ene-1-carboxylic acid (PubChem CID 52914437) has the molecular formula C16H13F3O5 and a molecular weight of 342.27 g/mol. Its IUPAC name is (1R,4R,5R)-1,4,5-trihydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]cyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,5R)-1,4,5-trihydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]cyclohex-2-ene-1-carboxylic acid
PubChem CID52914437
Molecular FormulaC16H13F3O5
Molecular Weight342.27 g/mol
Exact Mass342.07
IUPAC Name(1R,4R,5R)-1,4,5-trihydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]cyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)[C@]1(O)C=C(C#Cc2cccc(C(F)(F)F)c2)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C16H13F3O5/c17-16(18,19)11-3-1-2-9(6-11)4-5-10-7-15(24,14(22)23)8-12(20)13(10)21/h1-3,6-7,12-13,20-21,24H,8H2,(H,22,23)/t12-,13-,15+/m1/s1
InChIKeyIAQFVXAPLPGJED-NFAWXSAZSA-N
XLogP0.92
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-1,4,5-trihydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]cyclohex-2-ene-1-carboxylic acid?
The IUPAC name of (1R,4R,5R)-1,4,5-trihydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]cyclohex-2-ene-1-carboxylic acid (CID 52914437) is (1R,4R,5R)-1,4,5-trihydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]cyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for (1R,4R,5R)-1,4,5-trihydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]cyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for (1R,4R,5R)-1,4,5-trihydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]cyclohex-2-ene-1-carboxylic acid is O=C(O)[C@]1(O)C=C(C#Cc2cccc(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-[2-[3-(trifluoromethyl)phenyl]ethynyl]cyclohex-2-ene-1-carboxylic acid?
The InChIKey is IAQFVXAPLPGJED-NFAWXSAZSA-N. The full InChI is InChI=1S/C16H13F3O5/c17-16(18,19)11-3-1-2-9(6-11)4-5-10-7-15(24,14(22)23)8-12(20)13(10)21/h1-3,6-7,12-13,20-21,24H,8H2,(H,22,23)/t12-,13-,15+/m1/s1.
What are the key properties of (1R,4R,5R)-1,4,5-trihydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]cyclohex-2-ene-1-carboxylic acid?
(1R,4R,5R)-1,4,5-trihydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]cyclohex-2-ene-1-carboxylic acid has a molecular weight of 342.27 g/mol, XLogP of 0.92, 1 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-[2-[3-(trifluoromethyl)phenyl]ethynyl]cyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 52914437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).