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Molecule
Salinosporamide A
CAS: 437742-34-2 · C15H20ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 437742-34-2
- Molecular Formula
- C15H20ClNO4
- Molecular Mass
- 313.78 g/mol
Identifiers
CAS Registry Number
437742-34-2
SMILES
C[C@@]12OC(=O)[C@]1([C@@H](O)[C@@H]1C=CCCC1)N=C(O)[C@@H]2CCCl
InChI Key
NGWSFRIPKNWYAO-SHTIJGAHSA-N
InChI
InChI=1S/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/t9-,10+,11+,14+,15+/m1/s1
Names and Synonyms
- Salinosporamide A Synonym
- 6-Oxa-2-azabicyclo[3.2.0]heptane-3,7-dione, 4-(2-chloroethyl)-1-[(S)-(1S)-2-cyclohexen-1-ylhydroxymethyl]-5-methyl-, (1R,4R,5S)- Synonym
- (1R,4R,5S)-4-(2-Chloroethyl)-1-[(S)-(1S)-2-cyclohexen-1-ylhydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione Synonym
- Salinosporamide A Synonym
- (-)-Salinosporamide A Synonym
- NPI 0052 Synonym
- ML 858 Synonym
- Marizomib Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 313.78 g/mol | CAS Common Chemistry |
| 313.78100000000006 g/mol | RDKit | |
| 313.781 g/mol | RDKit | |
| 313.778 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Salinosporamide_A | CAS Common Chemistry |
| Canonical SMILES | O=C1OC2(C)C(C(=O)NC12C(O)C3C=CCCC3)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/t9-,10+,11+,14+,15+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NGWSFRIPKNWYAO-SHTIJGAHSA-N | CAS Common Chemistry |
| Melting Point | 168-170 °C | CAS Common Chemistry |
| Name | (-)-Salinosporamide A | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 1.9730999999999999 | RDKit |
| 1.9731 | RDKit | |
| Molar Refractivity | 78.60660000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7333 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 313.10808579999997 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 |
|---|
200 ppm
180
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20
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 = 313.78 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H20ClNO4.
