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Molecule
8-Prenylnaringenin
CAS: 53846-50-7 · C20H20O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53846-50-7
- Molecular Formula
- C20H20O5
- Molecular Mass
- 340.38 g/mol
Identifiers
CAS Registry Number
53846-50-7
SMILES
CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O
InChI Key
LPEPZZAVFJPLNZ-SFHVURJKSA-N
InChI
InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1
Names and Synonyms
- 8-Prenylnaringenin Synonym
- 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methyl-2-buten-1-yl)-, (2S)- Synonym
- 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methyl-2-butenyl)-, (S)- Synonym
- 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methyl-2-butenyl)-, (2S)- Synonym
- (2S)-2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one Synonym
- Flavaprenin Synonym
- Sophoraflavanone B Synonym
- 8-C-Prenylnaringenin Synonym
- 8-Prenylnaringenin Synonym
- (-)-8-Prenylnaringenin Synonym
- 8-Prenylnarangenin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 340.38 g/mol | CAS Common Chemistry |
| 340.37500000000006 g/mol | RDKit | |
| 340.375 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/8-Prenylnaringenin | CAS Common Chemistry |
| Canonical SMILES | O=C1C2=C(O)C=C(O)C(=C2OC(C3=CC=C(O)C=C3)C1)CC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LPEPZZAVFJPLNZ-SFHVURJKSA-N | CAS Common Chemistry |
| Name | (-)-8-Prenylnaringenin | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 86.99000000000001 Ų | RDKit |
| 86.99 Ų | RDKit | |
| LogP | 4.018600000000003 | RDKit |
| 4.0186 | RDKit | |
| Molar Refractivity | 93.32990000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 340.13107374 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 |
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200 ppm
180
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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.
External Resources
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MW = 340.38 g/mol. Edit any field — others recompute live.
