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Molecule
Bellidifolin
CAS: 2798-25-6 · C14H10O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2798-25-6
- Molecular Formula
- C14H10O6
- Molecular Mass
- 274.23 g/mol
Identifiers
CAS Registry Number
2798-25-6
SMILES
COc1cc(O)c2c(=O)c3c(O)ccc(O)c3oc2c1
InChI Key
JDIORNFCMMYMLF-UHFFFAOYSA-N
InChI
InChI=1S/C14H10O6/c1-19-6-4-9(17)11-10(5-6)20-14-8(16)3-2-7(15)12(14)13(11)18/h2-5,15-17H,1H3
Names and Synonyms
- Bellidifolin Common Name
- 9H-Xanthen-9-one, 1,5,8-trihydroxy-3-methoxy- Synonym
- Xanthen-9-one, 1,5,8-trihydroxy-3-methoxy- Synonym
- 1,5,8-Trihydroxy-3-methoxy-9H-xanthen-9-one Synonym
- Bellidifolin Synonym
- Bellidifolium Synonym
- Bellidifoline Synonym
- 1,5,8-Trihydroxy-3-methoxyxanthone Synonym
- Bellidifodin Synonym
- 1,5,8-Trihydroxy-3-methoxyxanthen-9-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.23 g/mol | CAS Common Chemistry |
| 274.228 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=C(O)C=C(OC)C=C2OC=3C(O)=CC=C(O)C13 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10O6/c1-19-6-4-9(17)11-10(5-6)20-14-8(16)3-2-7(15)12(14)13(11)18/h2-5,15-17H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JDIORNFCMMYMLF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 270 °C | CAS Common Chemistry |
| Name | Bellidifolin | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 100.13000000000001 Ų | RDKit |
| 100.13 Ų | RDKit | |
| 96.22 Ų | chempirical lib | |
| LogP | 2.071600000000001 | RDKit |
| 2.0716 | RDKit | |
| Molar Refractivity | 71.5364 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 274.04773804 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.
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MW = 274.23 g/mol. Edit any field — others recompute live.
