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Molecule
Isoxanthohumol
CAS: 70872-29-6 · C21H22O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 70872-29-6
- Molecular Formula
- C21H22O5
- Molecular Mass
- 354.40 g/mol
Identifiers
CAS Registry Number
70872-29-6
SMILES
COc1cc(O)c(CC=C(C)C)c2c1C(=O)C[C@@H](c1ccc(O)cc1)O2
InChI Key
YKGCBLWILMDSAV-SFHVURJKSA-N
InChI
InChI=1S/C21H22O5/c1-12(2)4-9-15-16(23)10-19(25-3)20-17(24)11-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,10,18,22-23H,9,11H2,1-3H3/t18-/m0/s1
Names and Synonyms
- Isoxanthohumol Synonym
- 4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methyl-2-buten-1-yl)-, (2S)- Synonym
- 4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methyl-2-butenyl)-, (S)- Synonym
- 4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methyl-2-butenyl)-, (2S)- Synonym
- (2S)-2,3-Dihydro-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one Synonym
- Isoxanthohumol Synonym
- Isoxanthohumol (Sophora) Synonym
- (2S)-7,4′-Dihydroxy-5-methoxy-8-(γ,γ-dimethylallyl)flavanone Synonym
- (-)-Isoxanthohumol Synonym
- (2S)-7-Hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 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/Isoxanthohumol | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C(OC)=CC(O)=C(C2OC(C3=CC=C(O)C=C3)C1)CC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H22O5/c1-12(2)4-9-15-16(23)10-19(25-3)20-17(24)11-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,10,18,22-23H,9,11H2,1-3H3/t18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YKGCBLWILMDSAV-SFHVURJKSA-N | CAS Common Chemistry |
| Melting Point | 196-208 °C | CAS Common Chemistry |
| Name | Isoxanthohumol | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 75.99000000000001 Ų | RDKit |
| 75.99 Ų | RDKit | |
| LogP | 4.3216000000000045 | RDKit |
| 4.3216 | RDKit | |
| Molar Refractivity | 98.21710000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 354.1467238039999 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 = 354.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H22O5.
