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Molecule
Rhamnocitrin
CAS: 569-92-6 · C16H12O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 569-92-6
- Molecular Formula
- C16H12O6
- Molecular Mass
- 300.27 g/mol
Identifiers
CAS Registry Number
569-92-6
SMILES
COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1
InChI Key
MQSZRBPYXNEFHF-UHFFFAOYSA-N
InChI
InChI=1S/C16H12O6/c1-21-10-6-11(18)13-12(7-10)22-16(15(20)14(13)19)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3
Names and Synonyms
- Rhamnocitrin Synonym
- 4H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy- Synonym
- Flavone, 3,4′,5-trihydroxy-7-methoxy- Synonym
- Rhamnocitrin Synonym
- 3,5-Dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one Synonym
- C.I. 75650 Synonym
- 7-Methylkaempferol Synonym
- Kaempferol 7-methyl ether Synonym
- 3,4′,5-Trihydroxy-7-methoxyflavone Synonym
- 7-O-Methylkaempferol Synonym
- Kaempferol-7-O-methyl ether Synonym
- 3,5-Dihydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.27 g/mol | CAS Common Chemistry |
| 300.266 g/mol | RDKit | |
| Canonical SMILES | O=C1C(O)=C(OC2=CC(OC)=CC(O)=C12)C=3C=CC(O)=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H12O6/c1-21-10-6-11(18)13-12(7-10)22-16(15(20)14(13)19)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MQSZRBPYXNEFHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220-222 °C | CAS Common Chemistry |
| Name | Rhamnocitrin | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 100.13000000000001 Ų | RDKit |
| 100.13 Ų | RDKit | |
| 96.22 Ų | chempirical lib | |
| LogP | 2.585400000000001 | RDKit |
| 2.5854 | RDKit | |
| Molar Refractivity | 79.46640000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 300.063388104 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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120
100
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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.
External Resources
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MW = 300.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H12O6.
