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Molecule
Ws-12
CAS: 68489-09-8 · C18H27NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 68489-09-8
- Molecular Formula
- C18H27NO2
- Molecular Mass
- 289.42 g/mol
Identifiers
CAS Registry Number
68489-09-8
SMILES
COc1ccc(NC(=O)[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChI Key
HNSGVPAAXJJOPQ-XOKHGSTOSA-N
InChI
InChI=1S/C18H27NO2/c1-12(2)16-10-5-13(3)11-17(16)18(20)19-14-6-8-15(21-4)9-7-14/h6-9,12-13,16-17H,5,10-11H2,1-4H3,(H,19,20)/t13-,16+,17-/m1/s1
Names and Synonyms
- Ws-12 Common Name
- Cyclohexanecarboxamide, N-(4-methoxyphenyl)-5-methyl-2-(1-methylethyl)-, (1R,2S,5R)- Synonym
- Cyclohexanecarboxamide, N-(4-methoxyphenyl)-5-methyl-2-(1-methylethyl)-, [1R-(1α,2β,5α)]- Synonym
- (1R,2S,5R)-N-(4-Methoxyphenyl)-5-methyl-2-(1-methylethyl)cyclohexanecarboxamide Synonym
- WS 12 Synonym
- [1R,2S,5R]-N-(4-Methoxyphenyl)-p-menthanecarboxamide Synonym
- FEMA 4681 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 289.42 g/mol | CAS Common Chemistry |
| 289.419 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/WS-12 | CAS Common Chemistry |
| Canonical SMILES | O=C(NC1=CC=C(OC)C=C1)C2CC(C)CCC2C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H27NO2/c1-12(2)16-10-5-13(3)11-17(16)18(20)19-14-6-8-15(21-4)9-7-14/h6-9,12-13,16-17H,5,10-11H2,1-4H3,(H,19,20)/t13-,16+,17-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HNSGVPAAXJJOPQ-XOKHGSTOSA-N | CAS Common Chemistry |
| Name | (1R,2S,5R)-N-(4-Methoxyphenyl)-5-methyl-2-(1-methylethyl)cyclohexanecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.33 Ų | RDKit |
| LogP | 4.342100000000004 | RDKit |
| 4.3421 | RDKit | |
| 4.47 | chempirical lib | |
| Molar Refractivity | 86.45670000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6111 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 289.20417910400005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| 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 = 289.42 g/mol. Edit any field — others recompute live.
