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Molecule
Armillarisin A
CAS: 53696-74-5 · C12H10O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53696-74-5
- Molecular Formula
- C12H10O5
- Molecular Mass
- 234.21 g/mol
Identifiers
CAS Registry Number
53696-74-5
SMILES
CC(=O)c1cc2c(CO)cc(O)cc2oc1=O
InChI Key
XVZWWNMZVZWQKU-UHFFFAOYSA-N
InChI
InChI=1S/C12H10O5/c1-6(14)9-4-10-7(5-13)2-8(15)3-11(10)17-12(9)16/h2-4,13,15H,5H2,1H3
Names and Synonyms
- Armillarisin A Synonym
- 2H-1-Benzopyran-2-one, 3-acetyl-7-hydroxy-5-(hydroxymethyl)- Synonym
- 3-Acetyl-7-hydroxy-5-(hydroxymethyl)-2H-1-benzopyran-2-one Synonym
- Armillarisin A Synonym
- 3-Acetyl-7-hydroxy-5-(hydroxymethyl)-2H-chromen-2-one Synonym
- 3-Acetyl-7-hydroxy-5-(hydroxymethyl)chromen-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.21 g/mol | CAS Common Chemistry |
| 234.20699999999997 g/mol | RDKit | |
| 234.207 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2=CC(O)=CC(=C2C=C1C(=O)C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C12H10O5/c1-6(14)9-4-10-7(5-13)2-8(15)3-11(10)17-12(9)16/h2-4,13,15H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XVZWWNMZVZWQKU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 245 °C | CAS Common Chemistry |
| Name | Armillarisin A | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 87.74000000000001 Ų | RDKit |
| 87.74 Ų | RDKit | |
| 83.83 Ų | chempirical lib | |
| LogP | 1.1934999999999996 | RDKit |
| 1.1935 | RDKit | |
| Molar Refractivity | 60.07610000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 234.05282342 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 = 234.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H10O5.
