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Molecule
Wedelolactone
CAS: 524-12-9 · C16H10O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 524-12-9
- Molecular Formula
- C16H10O7
- Molecular Mass
- 314.25 g/mol
Identifiers
CAS Registry Number
524-12-9
SMILES
COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21
InChI Key
XQDCKJKKMFWXGB-UHFFFAOYSA-N
InChI
InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3
Names and Synonyms
- Wedelolactone Common Name
- 6H-Benzofuro[3,2-c][1]benzopyran-6-one, 1,8,9-trihydroxy-3-methoxy- Synonym
- 1,8,9-Trihydroxy-3-methoxy-6H-benzofuro[3,2-c][1]benzopyran-6-one Synonym
- Wedelolactone Synonym
- 1,8,9-Trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.25 g/mol | CAS Common Chemistry |
| 314.249 g/mol | RDKit | |
| 315.257 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Wedelolactone | CAS Common Chemistry |
| Canonical SMILES | O=C1OC2=CC(OC)=CC(O)=C2C=3OC=4C=C(O)C(O)=CC4C13 | CAS Common Chemistry |
| InChI | InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XQDCKJKKMFWXGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 327-329 °C (decomp) | CAS Common Chemistry |
| Name | Wedelolactone | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 113.27000000000001 Ų | RDKit |
| 113.27 Ų | RDKit | |
| 105.45 Ų | chempirical lib | |
| LogP | 2.817800000000001 | RDKit |
| 2.8178 | RDKit | |
| Molar Refractivity | 81.30840000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| Exact Mass | 314.04265266 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 314.25 g/mol. Edit any field — others recompute live.
