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Molecule
Desmethoxycurcumin
CAS: 22608-11-3 · C20H18O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22608-11-3
- Molecular Formula
- C20H18O5
- Molecular Mass
- 338.36 g/mol
Identifiers
CAS Registry Number
22608-11-3
SMILES
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1O
InChI Key
HJTVQHVGMGKONQ-LUZURFALSA-N
InChI
InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-12,21,24H,13H2,1H3/b9-4+,10-5+
Names and Synonyms
- Desmethoxycurcumin Common Name
- 1,6-Heptadiene-3,5-dione, 1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-, (1E,6E)- Synonym
- 1,6-Heptadiene-3,5-dione, 1-(4-hydroxy-3-methoxyphenyl)-7-(p-hydroxyphenyl)- Synonym
- 1,6-Heptadiene-3,5-dione, 1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-, (E,E)- Synonym
- (1E,6E)-1-(4-Hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-1,6-heptadiene-3,5-dione Synonym
- Demethoxycurcumin Synonym
- Curcumin II Synonym
- Monodemethoxycurcumin Synonym
- Desmethoxycurcumin Synonym
- (1E,6E)-1-(4-Hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione Synonym
- (1E,6E)-1-(4-Hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 338.36 g/mol | CAS Common Chemistry |
| 338.35900000000004 g/mol | RDKit | |
| 338.359 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Desmethoxycurcumin | CAS Common Chemistry |
| Canonical SMILES | O=C(C=CC1=CC=C(O)C=C1)CC(=O)C=CC2=CC=C(O)C(OC)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-12,21,24H,13H2,1H3/b9-4+,10-5+ | CAS Common Chemistry |
| InChI Key | InChIKey=HJTVQHVGMGKONQ-LUZURFALSA-N | CAS Common Chemistry |
| Melting Point | 168 °C | CAS Common Chemistry |
| Name | Demethoxycurcumin | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 83.83000000000001 Ų | RDKit |
| 83.83 Ų | RDKit | |
| LogP | 3.361300000000002 | RDKit |
| 3.3613 | RDKit | |
| Molar Refractivity | 95.4646 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 338.115423676 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
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| 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 = 338.36 g/mol. Edit any field — others recompute live.
