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Molecule
Validamine
CAS: 32780-32-8 · C7H15NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 32780-32-8
- Molecular Formula
- C7H15NO4
- Molecular Mass
- 177.20 g/mol
Identifiers
CAS Registry Number
32780-32-8
SMILES
N[C@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Key
GSQYAWMREAXBHF-UOYQFSTFSA-N
InChI
InChI=1S/C7H15NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h3-7,9-12H,1-2,8H2/t3-,4+,5-,6+,7+/m1/s1
Names and Synonyms
- Validamine Common Name
- D-chiro-Inositol, 1-amino-1,5,6-trideoxy-5-(hydroxymethyl)- Synonym
- 1-Amino-1,5,6-trideoxy-5-(hydroxymethyl)-D-chiro-inositol Synonym
- Validamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.20 g/mol | CAS Common Chemistry |
| 177.20000000000002 g/mol | RDKit | |
| 177.2 g/mol | RDKit | |
| Canonical SMILES | OCC1CC(N)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H15NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h3-7,9-12H,1-2,8H2/t3-,4+,5-,6+,7+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GSQYAWMREAXBHF-UOYQFSTFSA-N | CAS Common Chemistry |
| Name | Validamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 106.94000000000001 Ų | RDKit |
| 106.94 Ų | RDKit | |
| LogP | -2.5913999999999997 | RDKit |
| -2.5914 | RDKit | |
| Molar Refractivity | 41.188600000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 177.10010796 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 = 177.20 g/mol. Edit any field — others recompute live.
