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Molecule
Jaceosidin
CAS: 18085-97-7 · C17H14O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 18085-97-7
- Molecular Formula
- C17H14O7
- Molecular Mass
- 330.29 g/mol
Identifiers
CAS Registry Number
18085-97-7
SMILES
COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)ccc1O
InChI Key
GLAAQZFBFGEBPS-UHFFFAOYSA-N
InChI
InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3
Names and Synonyms
- Jaceosidin Synonym
- 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy- Synonym
- Flavone, 4′,5,7-trihydroxy-3′,6-dimethoxy- Synonym
- 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-1-benzopyran-4-one Synonym
- Jaceosidin Synonym
- 3′,6-Dimethoxy-4′,5,7-trihydroxyflavone Synonym
- 4′,5,7-Trihydroxy-3′,6-dimethoxyflavone Synonym
- 4′-Demethyleupatilin Synonym
- 5,7,4′-Trihydroxy-6,3′-dimethoxyflavone Synonym
- 6-Methoxyluteolin 3′-methyl ether Synonym
- 6-Hydroxyluteolin 6,3′-dimethyl ether Synonym
- Jaseocidin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.29 g/mol | CAS Common Chemistry |
| 330.29200000000003 g/mol | RDKit | |
| 330.292 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(O)=C(OC)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GLAAQZFBFGEBPS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 259-260 °C | CAS Common Chemistry |
| Name | Jaceosidin | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 109.36000000000001 Ų | RDKit |
| 109.36 Ų | RDKit | |
| 105.45 Ų | chempirical lib | |
| LogP | 2.5940000000000007 | RDKit |
| 2.594 | RDKit | |
| Molar Refractivity | 86.01840000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 330.073952788 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.
External Resources
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MW = 330.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H14O7.
