(1R,7S)-9-ethenoxy-5,5-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane

C12H12F6O2 — CID 59431302

IUPAC(1R,7S)-9-ethenoxy-5,5-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane
SMILESC=COC1C2[C@@H]3C[C@@H]1CC3OC2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H12F6O2/c1-2-19-9-5-3-6-7(4-5)20-10(8(6)9,11(13,14)15)12(16,17)18/h2,5-9H,1,3-4H2/t5-,6-,7?,8?,9?/m1/s1
InChIKeyIRQGEBQKRVEDGS-KUUBJVQQSA-N
MW302.21 g/mol
LogP3.43
Rot. Bonds2

About (1R,7S)-9-ethenoxy-5,5-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane

(1R,7S)-9-ethenoxy-5,5-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane (PubChem CID 59431302) has the molecular formula C12H12F6O2 and a molecular weight of 302.21 g/mol. Its IUPAC name is (1R,7S)-9-ethenoxy-5,5-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane.

Molecular Properties

Compound Name(1R,7S)-9-ethenoxy-5,5-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane
PubChem CID59431302
Molecular FormulaC12H12F6O2
Molecular Weight302.21 g/mol
Exact Mass302.07
IUPAC Name(1R,7S)-9-ethenoxy-5,5-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane
SMILESC=COC1C2[C@@H]3C[C@@H]1CC3OC2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H12F6O2/c1-2-19-9-5-3-6-7(4-5)20-10(8(6)9,11(13,14)15)12(16,17)18/h2,5-9H,1,3-4H2/t5-,6-,7?,8?,9?/m1/s1
InChIKeyIRQGEBQKRVEDGS-KUUBJVQQSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,7S)-9-ethenoxy-5,5-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane?
The IUPAC name of (1R,7S)-9-ethenoxy-5,5-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane (CID 59431302) is (1R,7S)-9-ethenoxy-5,5-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane.
What is the SMILES notation for (1R,7S)-9-ethenoxy-5,5-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane?
The canonical SMILES for (1R,7S)-9-ethenoxy-5,5-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane is C=COC1C2[C@@H]3C[C@@H]1CC3OC2(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (1R,7S)-9-ethenoxy-5,5-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane?
The InChIKey is IRQGEBQKRVEDGS-KUUBJVQQSA-N. The full InChI is InChI=1S/C12H12F6O2/c1-2-19-9-5-3-6-7(4-5)20-10(8(6)9,11(13,14)15)12(16,17)18/h2,5-9H,1,3-4H2/t5-,6-,7?,8?,9?/m1/s1.
What are the key properties of (1R,7S)-9-ethenoxy-5,5-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane?
(1R,7S)-9-ethenoxy-5,5-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]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 (1R,7S)-9-ethenoxy-5,5-bis(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonane is sourced from PubChem (CID 59431302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).