[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] 4-(trifluoromethyl)benzoate

C22H23F3O8 — CID 162647104

IUPAC[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] 4-(trifluoromethyl)benzoate
SMILESO=C(Oc1ccc(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H23F3O8/c23-22(24,25)14-5-3-13(4-6-14)20(30)32-15-7-1-12(2-8-15)9-10-31-21-19(29)18(28)17(27)16(11-26)33-21/h1-8,16-19,21,26-29H,9-11H2/t16-,17-,18+,19-,21-/m1/s1
InChIKeyZZGISPLNTYPWQU-GQUPQBGVSA-N
MW472.41 g/mol
LogP1.28
Rot. Bonds7

About [4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] 4-(trifluoromethyl)benzoate

[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] 4-(trifluoromethyl)benzoate (PubChem CID 162647104) has the molecular formula C22H23F3O8 and a molecular weight of 472.41 g/mol. Its IUPAC name is [4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] 4-(trifluoromethyl)benzoate
PubChem CID162647104
Molecular FormulaC22H23F3O8
Molecular Weight472.41 g/mol
Exact Mass472.13
IUPAC Name[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] 4-(trifluoromethyl)benzoate
SMILESO=C(Oc1ccc(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H23F3O8/c23-22(24,25)14-5-3-13(4-6-14)20(30)32-15-7-1-12(2-8-15)9-10-31-21-19(29)18(28)17(27)16(11-26)33-21/h1-8,16-19,21,26-29H,9-11H2/t16-,17-,18+,19-,21-/m1/s1
InChIKeyZZGISPLNTYPWQU-GQUPQBGVSA-N
XLogP1.28
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] 4-(trifluoromethyl)benzoate 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 [4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] 4-(trifluoromethyl)benzoate (CID 162647104) is [4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] 4-(trifluoromethyl)benzoate is O=C(Oc1ccc(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] 4-(trifluoromethyl)benzoate?
The InChIKey is ZZGISPLNTYPWQU-GQUPQBGVSA-N. The full InChI is InChI=1S/C22H23F3O8/c23-22(24,25)14-5-3-13(4-6-14)20(30)32-15-7-1-12(2-8-15)9-10-31-21-19(29)18(28)17(27)16(11-26)33-21/h1-8,16-19,21,26-29H,9-11H2/t16-,17-,18+,19-,21-/m1/s1.
What are the key properties of [4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] 4-(trifluoromethyl)benzoate?
[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] 4-(trifluoromethyl)benzoate has a molecular weight of 472.41 g/mol, XLogP of 1.28, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 162647104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).