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

C12H15F3O3 — CID 11521806

IUPAC(1R,2R,5R)-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[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C12H15F3O3/c1-7(2)12(17-6-11(13,14)15)9(16)5-8-3-4-10(12)18-8/h3-4,7-8,10H,5-6H2,1-2H3/t8-,10+,12-/m0/s1
InChIKeySHWMTENKUCMBML-XRNSZHNASA-N
MW264.24 g/mol
LogP2.26
Rot. Bonds3

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

(1R,2R,5R)-2-propan-2-yl-2-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 11521806) has the molecular formula C12H15F3O3 and a molecular weight of 264.24 g/mol. Its IUPAC name is (1R,2R,5R)-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,5R)-2-propan-2-yl-2-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID11521806
Molecular FormulaC12H15F3O3
Molecular Weight264.24 g/mol
Exact Mass264.10
IUPAC Name(1R,2R,5R)-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[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C12H15F3O3/c1-7(2)12(17-6-11(13,14)15)9(16)5-8-3-4-10(12)18-8/h3-4,7-8,10H,5-6H2,1-2H3/t8-,10+,12-/m0/s1
InChIKeySHWMTENKUCMBML-XRNSZHNASA-N
XLogP2.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(1S,4S,5S)-7-methyl-1-(3-oxobutyl)-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11602692
(1S,4S,5S)-1-but-3-enyl-7-methyl-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11709731
(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
(1R,5S)-4,4-dimethoxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134887722
(1S,5S)-4,4-dimethoxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134897845
(1R,2S,4R,5S)-2-methoxy-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134970053
1-Methyl-4,4-bis(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 21579896
1-Methyl-2,2-bis(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 21579897
7-Methyl-1-(3-oxobutyl)-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 73026137
1-But-3-enyl-7-methyl-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 73069506
2-Methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 15479694
Ixdyywwpvlgtiy-xhnckoqmsa-
CID 21575730

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R)-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,5R)-2-propan-2-yl-2-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 11521806) is (1R,2R,5R)-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,5R)-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,5R)-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[C@@H]2C=C[C@H]1O2.
What is the InChIKey of (1R,2R,5R)-2-propan-2-yl-2-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is SHWMTENKUCMBML-XRNSZHNASA-N. The full InChI is InChI=1S/C12H15F3O3/c1-7(2)12(17-6-11(13,14)15)9(16)5-8-3-4-10(12)18-8/h3-4,7-8,10H,5-6H2,1-2H3/t8-,10+,12-/m0/s1.
What are the key properties of (1R,2R,5R)-2-propan-2-yl-2-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,2R,5R)-2-propan-2-yl-2-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 264.24 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R)-2-propan-2-yl-2-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 11521806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).