[4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)-3-oxatricyclo[6.2.1.02,7]undec-9-en-6-yl] acetate

C15H15F5O5 — CID 59310495

IUPAC[4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)-3-oxatricyclo[6.2.1.02,7]undec-9-en-6-yl] acetate
SMILESCC(=O)OC1C2C3C=CC(C3)C2OC(OC(C)=O)(C(F)(F)F)C1(F)F
InChIInChI=1S/C15H15F5O5/c1-6(21)23-12-10-8-3-4-9(5-8)11(10)25-14(13(12,16)17,15(18,19)20)24-7(2)22/h3-4,8-12H,5H2,1-2H3
InChIKeyUDSUEUCSBZKAKR-UHFFFAOYSA-N
MW370.27 g/mol
LogP2.60
Rot. Bonds2

About [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)-3-oxatricyclo[6.2.1.02,7]undec-9-en-6-yl] acetate

[4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)-3-oxatricyclo[6.2.1.02,7]undec-9-en-6-yl] acetate (PubChem CID 59310495) has the molecular formula C15H15F5O5 and a molecular weight of 370.27 g/mol. Its IUPAC name is [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)-3-oxatricyclo[6.2.1.02,7]undec-9-en-6-yl] acetate.

Molecular Properties

Compound Name[4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)-3-oxatricyclo[6.2.1.02,7]undec-9-en-6-yl] acetate
PubChem CID59310495
Molecular FormulaC15H15F5O5
Molecular Weight370.27 g/mol
Exact Mass370.08
IUPAC Name[4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)-3-oxatricyclo[6.2.1.02,7]undec-9-en-6-yl] acetate
SMILESCC(=O)OC1C2C3C=CC(C3)C2OC(OC(C)=O)(C(F)(F)F)C1(F)F
InChIInChI=1S/C15H15F5O5/c1-6(21)23-12-10-8-3-4-9(5-8)11(10)25-14(13(12,16)17,15(18,19)20)24-7(2)22/h3-4,8-12H,5H2,1-2H3
InChIKeyUDSUEUCSBZKAKR-UHFFFAOYSA-N
XLogP2.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)-3-oxatricyclo[6.2.1.02,7]undec-9-en-6-yl] acetate 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-acetyloxy-5,5-difluoro-4-(trifluoromethyl)-3-oxatricyclo[6.2.1.02,7]undec-9-en-6-yl] acetate?
The IUPAC name of [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)-3-oxatricyclo[6.2.1.02,7]undec-9-en-6-yl] acetate (CID 59310495) is [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)-3-oxatricyclo[6.2.1.02,7]undec-9-en-6-yl] acetate.
What is the SMILES notation for [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)-3-oxatricyclo[6.2.1.02,7]undec-9-en-6-yl] acetate?
The canonical SMILES for [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)-3-oxatricyclo[6.2.1.02,7]undec-9-en-6-yl] acetate is CC(=O)OC1C2C3C=CC(C3)C2OC(OC(C)=O)(C(F)(F)F)C1(F)F.
What is the InChIKey of [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)-3-oxatricyclo[6.2.1.02,7]undec-9-en-6-yl] acetate?
The InChIKey is UDSUEUCSBZKAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F5O5/c1-6(21)23-12-10-8-3-4-9(5-8)11(10)25-14(13(12,16)17,15(18,19)20)24-7(2)22/h3-4,8-12H,5H2,1-2H3.
What are the key properties of [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)-3-oxatricyclo[6.2.1.02,7]undec-9-en-6-yl] acetate?
[4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)-3-oxatricyclo[6.2.1.02,7]undec-9-en-6-yl] acetate has a molecular weight of 370.27 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)-3-oxatricyclo[6.2.1.02,7]undec-9-en-6-yl] acetate is sourced from PubChem (CID 59310495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).