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Molecule
Coumestrol
CAS: 479-13-0 · C15H8O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 479-13-0
- Molecular Formula
- C15H8O5
- Molecular Mass
- 268.22 g/mol
Identifiers
CAS Registry Number
479-13-0
SMILES
O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12
InChI Key
ZZIALNLLNHEQPJ-UHFFFAOYSA-N
InChI
InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
Names and Synonyms
- Coumestrol Synonym
- 6H-Benzofuro[3,2-c][1]benzopyran-6-one, 3,9-dihydroxy- Synonym
- 3-Benzofurancarboxylic acid, 2-(2,4-dihydroxyphenyl)-6-hydroxy-, δ-lactone Synonym
- 3,9-Dihydroxy-6H-benzofuro[3,2-c][1]benzopyran-6-one Synonym
- Coumestrol Synonym
- 2-(2,4-Dihydroxyphenyl)-6-hydroxy-3-benzofurancarboxylic acid δ-lactone Synonym
- Cumostrol Synonym
- Cumoestrol Synonym
- Coumesterol Synonym
- NSC 22842 Synonym
- 3,9-Dihydroxy-[1]benzofuro[3,2-c]chromen-6-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.22 g/mol | CAS Common Chemistry |
| 268.224 g/mol | RDKit | |
| 269.232 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Coumestrol | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C=C(O)C=CC2C=3OC4=CC(O)=CC=C4C13 | CAS Common Chemistry |
| InChI | InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H | CAS Common Chemistry |
| InChI Key | InChIKey=ZZIALNLLNHEQPJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 385 °C (decomp) | CAS Common Chemistry |
| Name | Coumestrol | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 83.81 Ų | RDKit |
| 75.99 Ų | chempirical lib | |
| LogP | 3.1036 | RDKit |
| Molar Refractivity | 73.09160000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 268.03717335600004 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 = 268.22 g/mol. Edit any field — others recompute live.
