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Molecule
Rel-(5R,6S)-6-Amino-2,2-Dimethyl-1,3-Dioxepan-5-Ol
CAS: 79944-37-9 · C7H15NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79944-37-9
- Molecular Formula
- C7H15NO3
- Molecular Mass
- 161.20 g/mol
Identifiers
CAS Registry Number
79944-37-9
SMILES
CC1(C)OC[C@H](N)[C@@H](O)CO1
InChI Key
BXRMFUZPBYHYSM-IOMOGOHMNA-N
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
Names and Synonyms
- Rel-(5R,6S)-6-Amino-2,2-Dimethyl-1,3-Dioxepan-5-Ol Systematic Name
- 1,3-Dioxepan-5-ol, 6-amino-2,2-dimethyl-, (5R,6S)-rel- Synonym
- 1,3-Dioxepan-5-ol, 6-amino-2,2-dimethyl-, trans- Synonym
- rel-(5R,6S)-6-Amino-2,2-dimethyl-1,3-dioxepan-5-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.20 g/mol | CAS Common Chemistry |
| 161.201 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 |
| 64.71 Ų | RDKit | |
| LogP | -0.5424999999999998 | RDKit |
| -0.5425 | RDKit | |
| Molar Refractivity | 39.965199999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 161.10519334 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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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.
External Resources
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MW = 161.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H15NO3.
