Back to Search
Molecule
Cerulenin
CAS: 17397-89-6 · C12H17NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17397-89-6
- Molecular Formula
- C12H17NO3
- Molecular Mass
- 223.27 g/mol
Identifiers
CAS Registry Number
17397-89-6
SMILES
C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(=N)O
InChI Key
GVEZIHKRYBHEFX-NQQPLRFYSA-N
InChI
InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1
Names and Synonyms
- Cerulenin Synonym
- 2-Oxiranecarboxamide, 3-[(4E,7E)-1-oxo-4,7-nonadien-1-yl]-, (2R,3S)- Synonym
- 7,10-Dodecadienamide, 2,3-epoxy-4-oxo- Synonym
- Oxiranecarboxamide, 3-(1-oxo-4,7-nonadienyl)-, [2R-[2α,3α(4E,7E)]]- Synonym
- Oxiranecarboxamide, 3-[(4E,7E)-1-oxo-4,7-nonadienyl]-, (2R,3S)- Synonym
- (2R,3S)-3-[(4E,7E)-1-Oxo-4,7-nonadien-1-yl]-2-oxiranecarboxamide Synonym
- Cerulenin Synonym
- Helicocerin Synonym
- (+)-Cerulenin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.27 g/mol | CAS Common Chemistry |
| 223.27200000000002 g/mol | RDKit | |
| 223.272 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cerulenin | CAS Common Chemistry |
| Canonical SMILES | O=C(N)C1OC1C(=O)CCC=CCC=CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GVEZIHKRYBHEFX-NQQPLRFYSA-N | CAS Common Chemistry |
| Melting Point | 93.5 °C | CAS Common Chemistry |
| Name | (+)-Cerulenin | CAS Common Chemistry |
| Cerulenin | CAS Common Chemistry | |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 73.68 Ų | RDKit |
| LogP | 2.16077 | RDKit |
| 2.1608 | RDKit | |
| 2.14 | chempirical lib | |
| Molar Refractivity | 61.82850000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 223.120843404 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 223.27 g/mol. Edit any field — others recompute live.
