(1S,6S)-8-ethenoxy-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane

C12H12F6O2 — CID 58662959

IUPAC(1S,6S)-8-ethenoxy-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane
SMILESC=COC1C[C@@H]2C[C@@H]1C1OC(C(F)(F)F)(C(F)(F)F)C12
InChIInChI=1S/C12H12F6O2/c1-2-19-7-4-5-3-6(7)9-8(5)10(20-9,11(13,14)15)12(16,17)18/h2,5-9H,1,3-4H2/t5-,6-,7?,8?,9?/m0/s1
InChIKeyOWYXCOORSJQKGI-MZLQIHHMSA-N
MW302.21 g/mol
LogP3.43
Rot. Bonds2

About (1S,6S)-8-ethenoxy-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane

(1S,6S)-8-ethenoxy-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane (PubChem CID 58662959) has the molecular formula C12H12F6O2 and a molecular weight of 302.21 g/mol. Its IUPAC name is (1S,6S)-8-ethenoxy-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane.

Molecular Properties

Compound Name(1S,6S)-8-ethenoxy-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane
PubChem CID58662959
Molecular FormulaC12H12F6O2
Molecular Weight302.21 g/mol
Exact Mass302.07
IUPAC Name(1S,6S)-8-ethenoxy-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane
SMILESC=COC1C[C@@H]2C[C@@H]1C1OC(C(F)(F)F)(C(F)(F)F)C12
InChIInChI=1S/C12H12F6O2/c1-2-19-7-4-5-3-6(7)9-8(5)10(20-9,11(13,14)15)12(16,17)18/h2,5-9H,1,3-4H2/t5-,6-,7?,8?,9?/m0/s1
InChIKeyOWYXCOORSJQKGI-MZLQIHHMSA-N
XLogP3.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (1S,6S)-8-ethenoxy-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane 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 (1S,6S)-8-ethenoxy-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane?
The IUPAC name of (1S,6S)-8-ethenoxy-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane (CID 58662959) is (1S,6S)-8-ethenoxy-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane.
What is the SMILES notation for (1S,6S)-8-ethenoxy-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane?
The canonical SMILES for (1S,6S)-8-ethenoxy-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane is C=COC1C[C@@H]2C[C@@H]1C1OC(C(F)(F)F)(C(F)(F)F)C12.
What is the InChIKey of (1S,6S)-8-ethenoxy-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane?
The InChIKey is OWYXCOORSJQKGI-MZLQIHHMSA-N. The full InChI is InChI=1S/C12H12F6O2/c1-2-19-7-4-5-3-6(7)9-8(5)10(20-9,11(13,14)15)12(16,17)18/h2,5-9H,1,3-4H2/t5-,6-,7?,8?,9?/m0/s1.
What are the key properties of (1S,6S)-8-ethenoxy-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane?
(1S,6S)-8-ethenoxy-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane has a molecular weight of 302.21 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-8-ethenoxy-4,4-bis(trifluoromethyl)-3-oxatricyclo[4.2.1.02,5]nonane is sourced from PubChem (CID 58662959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).