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Molecule
Calycosin
CAS: 20575-57-9 · C16H12O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 20575-57-9
- Molecular Formula
- C16H12O5
- Molecular Mass
- 284.27 g/mol
Identifiers
CAS Registry Number
20575-57-9
SMILES
COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1O
InChI Key
ZZAJQOPSWWVMBI-UHFFFAOYSA-N
InChI
InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3
Names and Synonyms
- Calycosin Synonym
- 4H-1-Benzopyran-4-one, 7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)- Synonym
- Isoflavone, 3′,7-dihydroxy-4′-methoxy- Synonym
- 7-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one Synonym
- Calycosin Synonym
- 3′,7-Dihydroxy-4′-methoxyisoflavone Synonym
- 7,3′-Dihydroxy-4′-methoxyisoflavone Synonym
- 3′-Hydroxyformononetin Synonym
- Cyclosin Synonym
- Cyclosin (isoflavone) Synonym
- 7-Hydroxy-3-(3-hydroxy-4-methoxyphenyl)benzopyran-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.27 g/mol | CAS Common Chemistry |
| 284.267 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Calycosin | CAS Common Chemistry |
| Canonical SMILES | O=C1C2=CC=C(O)C=C2OC=C1C=3C=CC(OC)=C(O)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZZAJQOPSWWVMBI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 250-251 °C | CAS Common Chemistry |
| Name | Calycosin | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 79.9 Ų | RDKit |
| LogP | 2.8798000000000017 | RDKit |
| 2.8798 | RDKit | |
| Molar Refractivity | 77.80160000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| Exact Mass | 284.068473484 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
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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 = 284.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H12O5.
