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Molecule
Usnic Acid
CAS: 125-46-2 · C18H16O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 125-46-2
- Molecular Formula
- C18H16O7
- Molecular Mass
- 344.32 g/mol
Identifiers
CAS Registry Number
125-46-2
SMILES
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(C(C)=O)C(=O)C12C
InChI Key
CUCUKLJLRRAKFN-UHFFFAOYSA-N
InChI
InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3
Names and Synonyms
- Usnic Acid Common Name
- 1,3(2H,9bH)-Dibenzofurandione, 2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyl- Synonym
- Usnic acid Synonym
- 2,6-Diacetyl-7,9-dihydroxy-8,9b-dimethyl-1,3(2H,9bH)-dibenzofurandione Synonym
- Usno Synonym
- Usnein Synonym
- Usniacin Synonym
- (±)-Usnic acid Synonym
- NSC 8517 Synonym
- 2,6-Diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzo[b,d]furan-1,3(2H,9bH)-dione Synonym
- 2,6-Diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.32 g/mol | CAS Common Chemistry |
| 344.31900000000013 g/mol | RDKit | |
| 344.319 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Usnic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C(O)=C(C(O)=C2C1OC3=CC(=O)C(C(=O)C)C(=O)C32C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CUCUKLJLRRAKFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 204 °C | CAS Common Chemistry |
| Name | Usnic acid | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 117.97 Ų | RDKit |
| LogP | 1.49982 | RDKit |
| 1.4998 | RDKit | |
| Molar Refractivity | 84.76110000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 344.089602852 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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40
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 = 344.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H16O7.
