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Molecule
Castanospermine
CAS: 79831-76-8 · C8H15NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 79831-76-8
- Molecular Formula
- C8H15NO4
- Molecular Mass
- 189.21 g/mol
Identifiers
CAS Registry Number
79831-76-8
SMILES
O[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@H]12
InChI Key
JDVVGAQPNNXQDW-TVNFTVLESA-N
InChI
InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1
Names and Synonyms
- Castanospermine Common Name
- 1,6,7,8-Indolizinetetrol, octahydro-, (1S,6S,7R,8R,8aR)- Synonym
- 1,6,7,8-Indolizinetetrol, octahydro-, [1S-(1α,6β,7α,8β,8aβ)]- Synonym
- (1S,6S,7R,8R,8aR)-Octahydro-1,6,7,8-indolizinetetrol Synonym
- Castanospermine Synonym
- (+)-Castanospermine Synonym
- NSC 614552 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.21 g/mol | CAS Common Chemistry |
| 189.21099999999998 g/mol | RDKit | |
| 189.211 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Castanospermine | CAS Common Chemistry |
| Canonical SMILES | OC1CN2CCC(O)C2C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JDVVGAQPNNXQDW-TVNFTVLESA-N | CAS Common Chemistry |
| Melting Point | 202-208 °C (decomp) | CAS Common Chemistry |
| Name | (+)-Castanospermine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 84.16 Ų | RDKit |
| 83.93 Ų | chempirical lib | |
| LogP | -2.482099999999999 | RDKit |
| -2.4821 | RDKit | |
| Molar Refractivity | 44.00520000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 189.10010796 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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 = 189.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H15NO4.
