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Molecule
Atpenin A 5
CAS: 119509-24-9 · C15H21Cl2NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 119509-24-9
- Molecular Formula
- C15H21Cl2NO5
- Molecular Mass
- 366.24 g/mol
Identifiers
CAS Registry Number
119509-24-9
SMILES
COc1nc(O)c(C(=O)[C@@H](C)C[C@H](C)[C@@H](Cl)CCl)c(O)c1OC
InChI Key
OVULNOOPECCZRG-CIUDSAMLSA-N
InChI
InChI=1S/C15H21Cl2NO5/c1-7(9(17)6-16)5-8(2)11(19)10-12(20)13(22-3)15(23-4)18-14(10)21/h7-9H,5-6H2,1-4H3,(H2,18,20,21)/t7-,8-,9-/m0/s1
Names and Synonyms
- Atpenin A 5 Synonym
- 2(1H)-Pyridinone, 3-[(2S,4S,5R)-5,6-dichloro-2,4-dimethyl-1-oxohexyl]-4-hydroxy-5,6-dimethoxy- Synonym
- 2(1H)-Pyridinone, 3-(5,6-dichloro-2,4-dimethyl-1-oxohexyl)-4-hydroxy-5,6-dimethoxy-, [2S-(2R*,4R*,5S*)]- Synonym
- 3-[(2S,4S,5R)-5,6-Dichloro-2,4-dimethyl-1-oxohexyl]-4-hydroxy-5,6-dimethoxy-2(1H)-pyridinone Synonym
- Atpenin A 5 Synonym
- FO 125A5 Synonym
- Antibiotic FO 125A5 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 366.24 g/mol | CAS Common Chemistry |
| 366.2410000000001 g/mol | RDKit | |
| 366.241 g/mol | RDKit | |
| 366.235 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC(OC)=C(OC)C(O)=C1C(=O)C(C)CC(C)C(Cl)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C15H21Cl2NO5/c1-7(9(17)6-16)5-8(2)11(19)10-12(20)13(22-3)15(23-4)18-14(10)21/h7-9H,5-6H2,1-4H3,(H2,18,20,21)/t7-,8-,9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OVULNOOPECCZRG-CIUDSAMLSA-N | CAS Common Chemistry |
| Melting Point | 83-85 °C | CAS Common Chemistry |
| Name | Atpenin A 5 | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 88.88000000000001 Ų | RDKit |
| 88.88 Ų | RDKit | |
| 88.35 Ų | chempirical lib | |
| LogP | 3.201200000000002 | RDKit |
| 3.2012 | RDKit | |
| Molar Refractivity | 88.30710000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 365.07967813199997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
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MW = 366.24 g/mol. Edit any field — others recompute live.
