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Voglibose
CAS: 83480-29-9 | C10H21NO7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
83480-29-9
Molecular Formula:
C10H21NO7
Molecular Mass:
267.28 g/mol
Names and Synonyms:
Voglibose
D-epi-Inositol, 3,4-dideoxy-4-[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]-2-C-(hydroxymethyl)-
3,4-Dideoxy-4-[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]-2-C-(hydroxymethyl)-D-epi-inositol
N-(1,3-Dihydroxy-2-propyl)valiolamine
Voglibose
AO 128
Glustat
A 71100
Basen
Voglistat
(1S,2S,3R,4S,5S)-5-[(1,3-Dihydroxypropan-2-yl)amino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetraol
(1S,2S,3R,4S,5S)-5-((1,3-Dihydroxypropan-2-yl)amino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetraol
Identifiers:
SMILES:
OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
InChI:
InChI=1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/t6-,7-,8+,9-,10-/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 | 267.28 g/mol | CAS Common Chemistry |
| 267.278 g/mol | RDKit | |
| 267.13180201200004 g/mol | RDKit | |
| Canonical SMILES | OCC(NC1CC(O)(CO)C(O)C(O)C1O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/t6-,7-,8+,9-,10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FZNCGRZWXLXZSZ-CIQUZCHMSA-N | CAS Common Chemistry |
| Name | Voglibose | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 153.64 Ų | RDKit |
| LogP | -4.492399999999994 | RDKit |
| Molar Refractivity | 59.55630000000005 | RDKit |
