(1R,2R,4R,5S)-4-chloro-2-propan-2-yl-2-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one

C12H14ClF3O3 — CID 11716364

IUPAC(1R,2R,4R,5S)-4-chloro-2-propan-2-yl-2-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC(C)[C@]1(OCC(F)(F)F)C(=O)[C@H](Cl)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C12H14ClF3O3/c1-6(2)12(18-5-11(14,15)16)8-4-3-7(19-8)9(13)10(12)17/h3-4,6-9H,5H2,1-2H3/t7-,8+,9+,12+/m0/s1
InChIKeyJSERNYOLLWPTFM-FNOROQBZSA-N
MW298.69 g/mol
LogP2.47
Rot. Bonds3

About (1R,2R,4R,5S)-4-chloro-2-propan-2-yl-2-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1R,2R,4R,5S)-4-chloro-2-propan-2-yl-2-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 11716364) has the molecular formula C12H14ClF3O3 and a molecular weight of 298.69 g/mol. Its IUPAC name is (1R,2R,4R,5S)-4-chloro-2-propan-2-yl-2-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,2R,4R,5S)-4-chloro-2-propan-2-yl-2-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID11716364
Molecular FormulaC12H14ClF3O3
Molecular Weight298.69 g/mol
Exact Mass298.06
IUPAC Name(1R,2R,4R,5S)-4-chloro-2-propan-2-yl-2-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC(C)[C@]1(OCC(F)(F)F)C(=O)[C@H](Cl)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C12H14ClF3O3/c1-6(2)12(18-5-11(14,15)16)8-4-3-7(19-8)9(13)10(12)17/h3-4,6-9H,5H2,1-2H3/t7-,8+,9+,12+/m0/s1
InChIKeyJSERNYOLLWPTFM-FNOROQBZSA-N
XLogP2.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.69
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,4R,5S)-4-chloro-2-propan-2-yl-2-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one with MolForge

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Related Compounds

(1R,2R,5R)-2-propan-2-yl-2-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11521806
(1R,2S,4S,5S)-1-but-3-enyl-2-chloro-7-methyl-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11574178
1-But-3-enyl-2-chloro-7-methyl-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 73016245
(1R,2R,4S,5S)-4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11557494
(1R,2R,4R,5S)-4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11571985
4-Chloro-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 13167301
(1R,2S,4R,5S)-4-chloro-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 13167302
(1R,2S,4R,5S)-2-chloro-4-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 13167304
4-Chloro-2-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 13167306
2-Chloro-1-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 13167318
(1R,2R,4S,5S)-2-chloro-4-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 21673220
(1S,2R,4S,5R)-2-chloro-1,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 21771809

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5S)-4-chloro-2-propan-2-yl-2-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,2R,4R,5S)-4-chloro-2-propan-2-yl-2-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 11716364) is (1R,2R,4R,5S)-4-chloro-2-propan-2-yl-2-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,2R,4R,5S)-4-chloro-2-propan-2-yl-2-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,2R,4R,5S)-4-chloro-2-propan-2-yl-2-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC(C)[C@]1(OCC(F)(F)F)C(=O)[C@H](Cl)[C@@H]2C=C[C@H]1O2.
What is the InChIKey of (1R,2R,4R,5S)-4-chloro-2-propan-2-yl-2-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is JSERNYOLLWPTFM-FNOROQBZSA-N. The full InChI is InChI=1S/C12H14ClF3O3/c1-6(2)12(18-5-11(14,15)16)8-4-3-7(19-8)9(13)10(12)17/h3-4,6-9H,5H2,1-2H3/t7-,8+,9+,12+/m0/s1.
What are the key properties of (1R,2R,4R,5S)-4-chloro-2-propan-2-yl-2-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,2R,4R,5S)-4-chloro-2-propan-2-yl-2-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 298.69 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5S)-4-chloro-2-propan-2-yl-2-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 11716364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).