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Molecule
Pachypodol
CAS: 33708-72-4 · C18H16O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33708-72-4
- Molecular Formula
- C18H16O7
- Molecular Mass
- 344.32 g/mol
Identifiers
CAS Registry Number
33708-72-4
SMILES
COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)c(OC)c3)oc2c1
InChI Key
KQFUXLQBMQGNRT-UHFFFAOYSA-N
InChI
InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-11(19)13(6-9)23-2/h4-8,19-20H,1-3H3
Names and Synonyms
- Pachypodol Synonym
- 4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy- Synonym
- Flavone, 4′,5-dihydroxy-3,3′,7-trimethoxy- Synonym
- 5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-4H-1-benzopyran-4-one Synonym
- 3,3′,7-Trimethylquercetin Synonym
- Pachypodol Synonym
- Quercetin-3,7,3′-trimethyl ether Synonym
- CMF 1 Synonym
- Quercetin 3,3′,7-trimethyl ether Synonym
- Ro 09-0179 Synonym
- Isorhamnetin 3,7-dimethyl ether Synonym
- 5,4′-Dihydroxy-3,7,3′-trimethoxyflavone Synonym
- NSC 168805 Synonym
- 3,7,3′-Tri-O-methylquercetin Synonym
- 4′,5-Dihydroxy-3,3′,7-trimethoxyflavone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.32 g/mol | CAS Common Chemistry |
| 344.3190000000001 g/mol | RDKit | |
| 344.319 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pachypodol | CAS Common Chemistry |
| Canonical SMILES | O=C1C(OC)=C(OC2=CC(OC)=CC(O)=C12)C=3C=CC(O)=C(OC)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-11(19)13(6-9)23-2/h4-8,19-20H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KQFUXLQBMQGNRT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 171-172 °C | CAS Common Chemistry |
| Name | Pachypodol | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 98.36000000000001 Ų | RDKit |
| 98.36 Ų | RDKit | |
| 94.45 Ų | chempirical lib | |
| LogP | 2.8970000000000002 | RDKit |
| 2.897 | RDKit | |
| Molar Refractivity | 90.90560000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 344.089602852 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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40
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 = 344.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H16O7.
