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Molecule
Xanthohumol
CAS: 6754-58-1 · C21H22O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6754-58-1
- Molecular Formula
- C21H22O5
- Molecular Mass
- 354.40 g/mol
Identifiers
CAS Registry Number
6754-58-1
SMILES
COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1
InChI Key
ORXQGKIUCDPEAJ-YRNVUSSQSA-N
InChI
InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
Names and Synonyms
- Xanthohumol Synonym
- 2-Propen-1-one, 1-[2,4-dihydroxy-6-methoxy-3-(3-methyl-2-buten-1-yl)phenyl]-3-(4-hydroxyphenyl)-, (2E)- Synonym
- Xanthohumol Synonym
- 2-Propen-1-one, 1-[2,4-dihydroxy-6-methoxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-, (E)- Synonym
- 2-Propen-1-one, 1-[2,4-dihydroxy-6-methoxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-, (2E)- Synonym
- (2E)-1-[2,4-Dihydroxy-6-methoxy-3-(3-methyl-2-buten-1-yl)phenyl]-3-(4-hydroxyphenyl)-2-propen-1-one Synonym
- Xantho-Flav Synonym
- Xantho Flav-Pure Synonym
- Xanthopure Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 354.40 g/mol | CAS Common Chemistry |
| 354.40200000000004 g/mol | RDKit | |
| 354.402 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Xanthohumol | CAS Common Chemistry |
| Canonical SMILES | O=C(C=CC1=CC=C(O)C=C1)C=2C(OC)=CC(O)=C(C2O)CC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ | CAS Common Chemistry |
| InChI Key | InChIKey=ORXQGKIUCDPEAJ-YRNVUSSQSA-N | CAS Common Chemistry |
| Melting Point | 172 °C | CAS Common Chemistry |
| Name | Xanthohumol | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 86.99 Ų | RDKit |
| LogP | 4.216800000000003 | RDKit |
| 4.2168 | RDKit | |
| Molar Refractivity | 100.9299 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1905 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 354.146723804 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 354.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H22O5.
