[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate

C16H9F7O5 — CID 59371033

IUPAC[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
SMILESO=C(Oc1c(F)c(F)c(C(F)(F)F)c(F)c1F)C12CC3CC1C(OC2=O)C3O
InChIInChI=1S/C16H9F7O5/c17-6-5(16(21,22)23)7(18)9(20)12(8(6)19)28-14(26)15-2-3-1-4(15)11(10(3)24)27-13(15)25/h3-4,10-11,24H,1-2H2
InChIKeySOTJQKVKUVRKRL-UHFFFAOYSA-N
MW414.23 g/mol
LogP2.48
Rot. Bonds2

About [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate

[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate (PubChem CID 59371033) has the molecular formula C16H9F7O5 and a molecular weight of 414.23 g/mol. Its IUPAC name is [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate.

Molecular Properties

Compound Name[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
PubChem CID59371033
Molecular FormulaC16H9F7O5
Molecular Weight414.23 g/mol
Exact Mass414.03
IUPAC Name[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
SMILESO=C(Oc1c(F)c(F)c(C(F)(F)F)c(F)c1F)C12CC3CC1C(OC2=O)C3O
InChIInChI=1S/C16H9F7O5/c17-6-5(16(21,22)23)7(18)9(20)12(8(6)19)28-14(26)15-2-3-1-4(15)11(10(3)24)27-13(15)25/h3-4,10-11,24H,1-2H2
InChIKeySOTJQKVKUVRKRL-UHFFFAOYSA-N
XLogP2.48
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.23
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
The IUPAC name of [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate (CID 59371033) is [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate.
What is the SMILES notation for [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
The canonical SMILES for [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate is O=C(Oc1c(F)c(F)c(C(F)(F)F)c(F)c1F)C12CC3CC1C(OC2=O)C3O.
What is the InChIKey of [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
The InChIKey is SOTJQKVKUVRKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F7O5/c17-6-5(16(21,22)23)7(18)9(20)12(8(6)19)28-14(26)15-2-3-1-4(15)11(10(3)24)27-13(15)25/h3-4,10-11,24H,1-2H2.
What are the key properties of [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?
[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate has a molecular weight of 414.23 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate is sourced from PubChem (CID 59371033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).