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Molecule
Valiolamine
CAS: 83465-22-9 · C7H15NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 83465-22-9
- Molecular Formula
- C7H15NO5
- Molecular Mass
- 193.20 g/mol
Identifiers
CAS Registry Number
83465-22-9
SMILES
N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Key
VDLOJRUTNRJDJO-ZYNSJIGGSA-N
InChI
InChI=1S/C7H15NO5/c8-3-1-7(13,2-9)6(12)5(11)4(3)10/h3-6,9-13H,1-2,8H2/t3-,4-,5+,6-,7-/m0/s1
Names and Synonyms
- Valiolamine Synonym
- D-epi-Inositol, 4-amino-3,4-dideoxy-2-C-(hydroxymethyl)- Synonym
- 4-Amino-3,4-dideoxy-2-C-(hydroxymethyl)-D-epi-inositol Synonym
- Valiolamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.20 g/mol | CAS Common Chemistry |
| 193.199 g/mol | RDKit | |
| Canonical SMILES | OCC1(O)CC(N)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H15NO5/c8-3-1-7(13,2-9)6(12)5(11)4(3)10/h3-6,9-13H,1-2,8H2/t3-,4-,5+,6-,7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VDLOJRUTNRJDJO-ZYNSJIGGSA-N | CAS Common Chemistry |
| Name | Valiolamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 127.17000000000002 Ų | RDKit |
| 127.17 Ų | RDKit | |
| LogP | -3.4765 | RDKit |
| Molar Refractivity | 42.648400000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 193.09502258 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
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MW = 193.20 g/mol. Edit any field — others recompute live.
