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Molecule
Ethyl (1S,5R,6S)-5-(1-Ethylpropoxy)-7-Oxabicyclo[4.1.0]Hept-3-Ene-3-Carboxylate
CAS: 204254-96-6 · C14H22O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 204254-96-6
- Molecular Formula
- C14H22O4
- Molecular Mass
- 254.33 g/mol
Identifiers
CAS Registry Number
204254-96-6
SMILES
CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H]2O[C@H]2C1
InChI Key
XZXCGRFGEVXWIT-FRRDWIJNSA-N
InChI
InChI=1S/C14H22O4/c1-4-10(5-2)17-11-7-9(14(15)16-6-3)8-12-13(11)18-12/h7,10-13H,4-6,8H2,1-3H3/t11-,12+,13-/m1/s1
Names and Synonyms
- Ethyl (1S,5R,6S)-5-(1-Ethylpropoxy)-7-Oxabicyclo[4.1.0]Hept-3-Ene-3-Carboxylate Synonym
- 7-Oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid, 5-(1-ethylpropoxy)-, ethyl ester, (1S,5R,6S)- Synonym
- 7-Oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid, 5-(1-ethylpropoxy)-, ethyl ester, [1S-(1α,5β,6α)]- Synonym
- Ethyl (1S,5R,6S)-5-(1-ethylpropoxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.33 g/mol | CAS Common Chemistry |
| 254.32599999999994 g/mol | RDKit | |
| 254.326 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CC(OC(CC)CC)C2OC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H22O4/c1-4-10(5-2)17-11-7-9(14(15)16-6-3)8-12-13(11)18-12/h7,10-13H,4-6,8H2,1-3H3/t11-,12+,13-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XZXCGRFGEVXWIT-FRRDWIJNSA-N | CAS Common Chemistry |
| Name | Ethyl (1S,5R,6S)-5-(1-ethylpropoxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 48.06 Ų | RDKit |
| 44.76 Ų | chempirical lib | |
| LogP | 2.2207999999999997 | RDKit |
| 2.2208 | RDKit | |
| Molar Refractivity | 67.23700000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7857 | RDKit |
| 0.79 | chempirical lib | |
| Exact Mass | 254.151809184 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 254.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H22O4.
