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Molecule
Casticin
CAS: 479-91-4 · C19H18O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 479-91-4
- Molecular Formula
- C19H18O8
- Molecular Mass
- 374.35 g/mol
Identifiers
CAS Registry Number
479-91-4
SMILES
COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1O
InChI Key
PJQLSMYMOKWUJG-UHFFFAOYSA-N
InChI
InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3
Names and Synonyms
- Casticin Synonym
- 4H-1-Benzopyran-4-one, 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy- Synonym
- Flavone, 3′,5-dihydroxy-3,4′,6,7-tetramethoxy- Synonym
- Casticin Synonym
- 5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4H-1-benzopyran-4-one Synonym
- Vitexicarpin Synonym
- Casticine Synonym
- 5,3′-Dihydroxy-3,6,7,4′-tetramethoxyflavone Synonym
- 3,6,7,4′-Tetra-O-methyl-5,3′-dihydroxyflavone Synonym
- Quercetagetin 3,6,7,4′-tetramethyl ether Synonym
- 3,6,7,4′-Tetra-O-methylquercetagetin Synonym
- 5,12-Dihydroxy-2,6,7,13-tetramethoxyflavone Synonym
- Vitexcarpin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 374.35 g/mol | CAS Common Chemistry |
| 374.34500000000014 g/mol | RDKit | |
| 374.345 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Casticin | CAS Common Chemistry |
| Canonical SMILES | O=C1C(OC)=C(OC2=CC(OC)=C(OC)C(O)=C12)C=3C=CC(OC)=C(O)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PJQLSMYMOKWUJG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 186-187 °C | CAS Common Chemistry |
| Name | Casticin | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 107.59 Ų | RDKit |
| 103.68 Ų | chempirical lib | |
| LogP | 2.905600000000002 | RDKit |
| 2.9056 | RDKit | |
| Molar Refractivity | 97.45760000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2105 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 374.10016753599996 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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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 |
|---|
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 = 374.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H18O8.
