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Valienamine
CAS: 38231-86-6 | C7H13NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38231-86-6
Molecular Formula:
C7H13NO4
Molecular Mass:
175.18 g/mol
Names and Synonyms:
Valienamine
4-Cyclohexene-1,2,3-triol, 6-amino-4-(hydroxymethyl)-, (1S,2S,3R,6S)-
4-Cyclohexene-1,2,3-triol, 6-amino-4-(hydroxymethyl)-, [1S-(1α,2β,3α,6α)]-
(1S,2S,3R,6S)-6-Amino-4-(hydroxymethyl)-4-cyclohexene-1,2,3-triol
Valienamine
(+)-Valienamine
Identifiers:
SMILES:
N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChI:
InChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5+,6-,7-/m0/s1
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 | 175.18 g/mol | CAS Common Chemistry |
| 175.184 g/mol | RDKit | |
| 175.084457896 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Valienamine | CAS Common Chemistry |
| Canonical SMILES | OCC1=CC(N)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5+,6-,7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XPHOBMULWMGEBA-VZFHVOOUSA-N | CAS Common Chemistry |
| Name | Valienamine | 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 |
| LogP | -2.6713 | RDKit |
| Molar Refractivity | 41.164600000000014 | RDKit |
