(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

C17H22ClF3O3 — CID 11574178

IUPAC(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
SMILESC=CCC[C@@]12O[C@@H](C=C1C)[C@@](OCC(F)(F)F)(C(C)C)C(=O)[C@H]2Cl
InChIInChI=1S/C17H22ClF3O3/c1-5-6-7-15-11(4)8-12(24-15)17(10(2)3,14(22)13(15)18)23-9-16(19,20)21/h5,8,10,12-13H,1,6-7,9H2,2-4H3/t12-,13+,15+,17-/m0/s1
InChIKeySKSGCXMRNUUGGL-SHFYGJNESA-N
MW366.81 g/mol
LogP4.20
Rot. Bonds6

About (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

(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 (PubChem CID 11574178) has the molecular formula C17H22ClF3O3 and a molecular weight of 366.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11574178
Molecular FormulaC17H22ClF3O3
Molecular Weight366.81 g/mol
Exact Mass366.12
IUPAC Name(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
SMILESC=CCC[C@@]12O[C@@H](C=C1C)[C@@](OCC(F)(F)F)(C(C)C)C(=O)[C@H]2Cl
InChIInChI=1S/C17H22ClF3O3/c1-5-6-7-15-11(4)8-12(24-15)17(10(2)3,14(22)13(15)18)23-9-16(19,20)21/h5,8,10,12-13H,1,6-7,9H2,2-4H3/t12-,13+,15+,17-/m0/s1
InChIKeySKSGCXMRNUUGGL-SHFYGJNESA-N
XLogP4.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 54.20
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,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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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
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
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
(1R,2S,5S)-1-but-3-enyl-2,4-dichloro-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11695160

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCC[C@@]12O[C@@H](C=C1C)[C@@](OCC(F)(F)F)(C(C)C)C(=O)[C@H]2Cl.
What is the InChIKey of (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?
The InChIKey is SKSGCXMRNUUGGL-SHFYGJNESA-N. The full InChI is InChI=1S/C17H22ClF3O3/c1-5-6-7-15-11(4)8-12(24-15)17(10(2)3,14(22)13(15)18)23-9-16(19,20)21/h5,8,10,12-13H,1,6-7,9H2,2-4H3/t12-,13+,15+,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 366.81 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11574178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).