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Molecule
Citrinin
CAS: 518-75-2 · C13H14O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 518-75-2
- Molecular Formula
- C13H14O5
- Molecular Mass
- 250.25 g/mol
Identifiers
CAS Registry Number
518-75-2
SMILES
CC1=C2C(=CO[C@H](C)[C@H]2C)C(O)=C(C(=O)O)C1=O
InChI Key
CQIUKKVOEOPUDV-IYSWYEEDSA-N
InChI
InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m1/s1
Names and Synonyms
- Citrinin Common Name
- 3H-2-Benzopyran-7-carboxylic acid, 4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-, (3R,4S)- Synonym
- Citrinin Synonym
- 3H-2-Benzopyran-7-carboxylic acid, 4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-, (3R-trans)- Synonym
- (3R,4S)-4,6-Dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid Synonym
- 4,6-Dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid Synonym
- (-)-Citrinin Synonym
- NSC 186 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.25 g/mol | CAS Common Chemistry |
| 250.24999999999994 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Citrinin | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C(=O)C(=C2C(=COC(C)C2C)C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CQIUKKVOEOPUDV-IYSWYEEDSA-N | CAS Common Chemistry |
| Melting Point | 178.5 °C (decomp) | CAS Common Chemistry |
| Name | Citrinin | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 83.83000000000001 Ų | RDKit |
| 83.83 Ų | RDKit | |
| LogP | 1.721 | RDKit |
| 1.7 | chempirical lib | |
| Molar Refractivity | 62.79160000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 250.084123548 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 250.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H14O5.
