(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

C17H23F3O3 — CID 11709731

IUPAC(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
SMILESC=CCC[C@]12CC(=O)[C@](OCC(F)(F)F)(C(C)C)[C@H](C=C1C)O2
InChIInChI=1S/C17H23F3O3/c1-5-6-7-15-9-13(21)17(11(2)3,22-10-16(18,19)20)14(23-15)8-12(15)4/h5,8,11,14H,1,6-7,9-10H2,2-4H3/t14-,15-,17+/m0/s1
InChIKeyYXMZOSRRZPLSFO-YQQAZPJKSA-N
MW332.36 g/mol
LogP3.98
Rot. Bonds6

About (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

(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 (PubChem CID 11709731) has the molecular formula C17H23F3O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11709731
Molecular FormulaC17H23F3O3
Molecular Weight332.36 g/mol
Exact Mass332.16
IUPAC Name(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
SMILESC=CCC[C@]12CC(=O)[C@](OCC(F)(F)F)(C(C)C)[C@H](C=C1C)O2
InChIInChI=1S/C17H23F3O3/c1-5-6-7-15-9-13(21)17(11(2)3,22-10-16(18,19)20)14(23-15)8-12(15)4/h5,8,11,14H,1,6-7,9-10H2,2-4H3/t14-,15-,17+/m0/s1
InChIKeyYXMZOSRRZPLSFO-YQQAZPJKSA-N
XLogP3.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 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
(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
(1R,5S)-4,4-dimethoxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134887722
(1R,2S,4R,5S)-2-methoxy-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134970053
(1R,2S,4S,5S)-4-hydroxy-1-methyl-2-(3-methylbut-3-enyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 139256629
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
(1S,4R,5S)-1-but-3-enyl-7-methyl-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11680259
(1S,2R,4S,5R)-1-(3-methoxypropyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10680663
(1S,5R)-4,4-dimethoxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11276196

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCC[C@]12CC(=O)[C@](OCC(F)(F)F)(C(C)C)[C@H](C=C1C)O2.
What is the InChIKey of (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?
The InChIKey is YXMZOSRRZPLSFO-YQQAZPJKSA-N. The full InChI is InChI=1S/C17H23F3O3/c1-5-6-7-15-9-13(21)17(11(2)3,22-10-16(18,19)20)14(23-15)8-12(15)4/h5,8,11,14H,1,6-7,9-10H2,2-4H3/t14-,15-,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 332.36 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11709731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).