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Molecule
Geraldol
CAS: 21511-25-1 · C16H12O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 21511-25-1
- Molecular Formula
- C16H12O6
- Molecular Mass
- 300.27 g/mol
Identifiers
CAS Registry Number
21511-25-1
SMILES
COc1cc(-c2oc3cc(O)ccc3c(=O)c2O)ccc1O
InChI Key
WRFQRUBJBPLPAM-UHFFFAOYSA-N
InChI
InChI=1S/C16H12O6/c1-21-13-6-8(2-5-11(13)18)16-15(20)14(19)10-4-3-9(17)7-12(10)22-16/h2-7,17-18,20H,1H3
Names and Synonyms
- Geraldol Synonym
- 4H-1-Benzopyran-4-one, 3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)- Synonym
- Flavone, 3,4′,7-trihydroxy-3′-methoxy- Synonym
- 3,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one Synonym
- Geraldol Synonym
- 3′-Methoxy-3,7,4′-trihydroxyflavone 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(O)=CC=C12)C=3C=CC(O)=C(OC)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H12O6/c1-21-13-6-8(2-5-11(13)18)16-15(20)14(19)10-4-3-9(17)7-12(10)22-16/h2-7,17-18,20H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WRFQRUBJBPLPAM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 307-308 °C | CAS Common Chemistry |
| Name | Geraldol | 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 | 2.5854000000000004 | 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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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.
