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Molecule
Daphnoretin
CAS: 2034-69-7 · C19H12O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2034-69-7
- Molecular Formula
- C19H12O7
- Molecular Mass
- 352.30 g/mol
Identifiers
CAS Registry Number
2034-69-7
SMILES
COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O
InChI Key
JRHMMVBOTXEHGJ-UHFFFAOYSA-N
InChI
InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3
Names and Synonyms
- Daphnoretin Synonym
- 2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy-3-[(2-oxo-2H-1-benzopyran-7-yl)oxy]- Synonym
- Coumarin, 7-hydroxy-6-methoxy-3,7′-oxydi- Synonym
- 7-Hydroxy-6-methoxy-3-[(2-oxo-2H-1-benzopyran-7-yl)oxy]-2H-1-benzopyran-2-one Synonym
- Daphnoretin Synonym
- Thymelol Synonym
- NSC 291852 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 352.30 g/mol | CAS Common Chemistry |
| 352.2980000000001 g/mol | RDKit | |
| 352.298 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Daphnoretin | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C=C(OC3=CC=4C=C(OC)C(O)=CC4OC3=O)C=CC2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JRHMMVBOTXEHGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 249-250 °C | CAS Common Chemistry |
| Name | Daphnoretin | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 99.11000000000001 Ų | RDKit |
| 99.11 Ų | RDKit | |
| 91.29 Ų | chempirical lib | |
| LogP | 3.405900000000002 | RDKit |
| 3.4059 | RDKit | |
| Molar Refractivity | 93.25880000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0526 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 352.05830272399993 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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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 = 352.30 g/mol. Edit any field — others recompute live.
