Back to Search
Rel-(5R,6S)-6-Amino-2,2-Dimethyl-1,3-Dioxepan-5-Ol
CAS: 79944-37-9 | C7H15NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79944-37-9
Molecular Formula:
C7H15NO3
Molecular Mass:
161.20 g/mol
Names and Synonyms:
Rel-(5R,6S)-6-Amino-2,2-Dimethyl-1,3-Dioxepan-5-Ol
1,3-Dioxepan-5-ol, 6-amino-2,2-dimethyl-, (5R,6S)-rel-
1,3-Dioxepan-5-ol, 6-amino-2,2-dimethyl-, trans-
rel-(5R,6S)-6-Amino-2,2-dimethyl-1,3-dioxepan-5-ol
Identifiers:
SMILES:
CC1(C)OC[C@H](N)[C@@H](O)CO1
InChI:
InChI=1/C7H15NO3/c1-7(2)10-3-5(8)6(9)4-11-7/h5-6,9H,3-4,8H2,1-2H3/t5-,6-/s2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.20 g/mol | CAS Common Chemistry |
| 161.201 g/mol | RDKit | |
| 161.10519334 g/mol | RDKit | |
| Canonical SMILES | OC1COC(OCC1N)(C)C | CAS Common Chemistry |
| InChI | InChI=1/C7H15NO3/c1-7(2)10-3-5(8)6(9)4-11-7/h5-6,9H,3-4,8H2,1-2H3/t5-,6-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=BXRMFUZPBYHYSM-IOMOGOHMNA-N | CAS Common Chemistry |
| Name | rel-(5R,6S)-6-Amino-2,2-dimethyl-1,3-dioxepan-5-ol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 64.71000000000001 Ų | RDKit |
| LogP | -0.5424999999999998 | RDKit |
| Molar Refractivity | 39.965199999999996 | RDKit |
