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Molecule
Sophoraflavanone G
CAS: 97938-30-2 · C25H28O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 97938-30-2
- Molecular Formula
- C25H28O6
- Molecular Mass
- 424.49 g/mol
Identifiers
CAS Registry Number
97938-30-2
SMILES
C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O
InChI Key
XRYVAQQLDYTHCL-CMJOXMDJSA-N
InChI
InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3/t15-,23+/m1/s1
Names and Synonyms
- Sophoraflavanone G Common Name
- 4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-8-[(2R)-5-methyl-2-(1-methylethenyl)-4-hexen-1-yl]-, (2S)- Synonym
- 4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-8-[5-methyl-2-(1-methylethenyl)-4-hexenyl]-, [S-(R*,S*)]- Synonym
- 4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-8-[(2R)-5-methyl-2-(1-methylethenyl)-4-hexenyl]-, (2S)- Synonym
- (2S)-2-(2,4-Dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-8-[(2R)-5-methyl-2-(1-methylethenyl)-4-hexen-1-yl]-4H-1-benzopyran-4-one Synonym
- (-)-Vexibinol Synonym
- Vexibinol Synonym
- Sophoraflavanone G Synonym
- Norkurarinone Synonym
- Kushenol F Synonym
- Kushnol F Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 424.49 g/mol | CAS Common Chemistry |
| 424.49300000000017 g/mol | RDKit | |
| 424.493 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sophoraflavanone_G | CAS Common Chemistry |
| Canonical SMILES | O=C1C2=C(O)C=C(O)C(=C2OC(C3=CC=C(O)C=C3O)C1)CC(C(=C)C)CC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3/t15-,23+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XRYVAQQLDYTHCL-CMJOXMDJSA-N | CAS Common Chemistry |
| Melting Point | 178-180 °C | CAS Common Chemistry |
| Name | Sophoraflavanone G | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 107.22 Ų | RDKit |
| LogP | 5.3066000000000075 | RDKit |
| 5.3066 | RDKit | |
| Molar Refractivity | 117.91570000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.32 | RDKit |
| Exact Mass | 424.1885886159999 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.
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MW = 424.49 g/mol. Edit any field — others recompute live.
