Back to Search
Molecule
Bilobetin
CAS: 521-32-4 · C31H20O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 521-32-4
- Molecular Formula
- C31H20O10
- Molecular Mass
- 552.49 g/mol
Identifiers
CAS Registry Number
521-32-4
SMILES
COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1-c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12
InChI Key
IWEIJEPIYMAGTH-UHFFFAOYSA-N
InChI
InChI=1S/C31H20O10/c1-39-24-7-4-15(26-12-22(37)29-19(34)9-17(33)10-27(29)40-26)8-18(24)28-20(35)11-21(36)30-23(38)13-25(41-31(28)30)14-2-5-16(32)6-3-14/h2-13,32-36H,1H3
Names and Synonyms
- Bilobetin Common Name
- 4H-1-Benzopyran-4-one, 8-[5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)- Synonym
- 3′′′,8-Biflavone, 4′,5,5′′,7,7′′-pentahydroxy-4′′′-methoxy- Synonym
- 8-[5-(5,7-Dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- Bilobetin Synonym
- 4′-Monomethylamentoflavone Synonym
- 4′-O-Methylamentoflavone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 552.49 g/mol | CAS Common Chemistry |
| 552.4910000000003 g/mol | RDKit | |
| 552.491 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=C(C3)C4=C(O)C=C(O)C=5C(=O)C=C(OC54)C=6C=CC(O)=CC6 | CAS Common Chemistry |
| InChI | InChI=1S/C31H20O10/c1-39-24-7-4-15(26-12-22(37)29-19(34)9-17(33)10-27(29)40-26)8-18(24)28-20(35)11-21(36)30-23(38)13-25(41-31(28)30)14-2-5-16(32)6-3-14/h2-13,32-36H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IWEIJEPIYMAGTH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 225 °C | CAS Common Chemistry |
| Name | Bilobetin | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 170.8 Ų | RDKit |
| 162.98 Ų | chempirical lib | |
| LogP | 5.437000000000006 | RDKit |
| 5.437 | RDKit | |
| Molar Refractivity | 149.70999999999987 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0323 | RDKit |
| 0.03 | chempirical lib | |
| Exact Mass | 552.10564684 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
External Resources
Convert
Quick conversion
MW = 552.49 g/mol. Edit any field — others recompute live.
