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Molecule
Pectolinarigenin
CAS: 520-12-7 · C17H14O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 520-12-7
- Molecular Formula
- C17H14O6
- Molecular Mass
- 314.29 g/mol
Identifiers
CAS Registry Number
520-12-7
SMILES
COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1
InChI Key
GPQLHGCIAUEJQK-UHFFFAOYSA-N
InChI
InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)13-7-11(18)15-14(23-13)8-12(19)17(22-2)16(15)20/h3-8,19-20H,1-2H3
Names and Synonyms
- Pectolinarigenin Common Name
- 4H-1-Benzopyran-4-one, 5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)- Synonym
- Flavone, 5,7-dihydroxy-4′,6-dimethoxy- Synonym
- Pectolinarigenin Synonym
- 5,7-Dihydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one Synonym
- 5,7-Dihydroxy-6,4′-dimethoxyflavone Synonym
- 5,7-Dihydroxy-4′,6-dimethoxyflavone Synonym
- Pectolinaringenin Synonym
- 6-Methoxy-4′-O-methylapigenin Synonym
- Scutellarein 6,4′-dimethyl ether Synonym
- 4′-O-Methylcapillarisin Synonym
- 6-Methoxyacacetin Synonym
- 6-Methoxyapigenin 4′-methyl ether Synonym
- Hortensin Synonym
- Pectolinariogenin Synonym
- Pectolarigenin Synonym
- Pectolinargenin Synonym
- NSC 106403 Synonym
- Scutellarein 4′,6-dimethyl ether Synonym
- Capillarisin 4′-methyl ether Synonym
- 6,4′-Di-O-methylscutellarein Synonym
- Pectolinangenin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.29 g/mol | CAS Common Chemistry |
| 314.293 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pectolinarigenin | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(OC)=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)13-7-11(18)15-14(23-13)8-12(19)17(22-2)16(15)20/h3-8,19-20H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GPQLHGCIAUEJQK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 221 °C | CAS Common Chemistry |
| Name | Pectolinarigenin | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 89.13000000000001 Ų | RDKit |
| 89.13 Ų | RDKit | |
| 85.22 Ų | chempirical lib | |
| LogP | 2.8884000000000007 | RDKit |
| 2.8884 | RDKit | |
| Molar Refractivity | 84.35360000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 314.079038168 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 |
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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 = 314.29 g/mol. Edit any field — others recompute live.
