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Molecule
Isoginkgetin
CAS: 548-19-6 · C32H22O10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 548-19-6
- Molecular Formula
- C32H22O10
- Molecular Mass
- 566.52 g/mol
Identifiers
CAS Registry Number
548-19-6
SMILES
COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4OC)c3o2)cc1
InChI Key
HUOOMAOYXQFIDQ-UHFFFAOYSA-N
InChI
InChI=1S/C32H22O10/c1-39-18-6-3-15(4-7-18)26-14-24(38)31-22(36)12-21(35)29(32(31)42-26)19-9-16(5-8-25(19)40-2)27-13-23(37)30-20(34)10-17(33)11-28(30)41-27/h3-14,33-36H,1-2H3
Names and Synonyms
- Isoginkgetin 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-methoxyphenyl)- Synonym
- 3′′′,8-Biflavone, 5,5′′,7,7′′-tetrahydroxy-4′,4′′′-dimethoxy- Synonym
- Isoginkgetin Synonym
- 8-[5-(5,7-Dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one Synonym
- 4′,4′′′-Dimethylamentoflavone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 566.52 g/mol | CAS Common Chemistry |
| 566.5180000000003 g/mol | RDKit | |
| 566.518 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(OC)=CC6 | CAS Common Chemistry |
| InChI | InChI=1S/C32H22O10/c1-39-18-6-3-15(4-7-18)26-14-24(38)31-22(36)12-21(35)29(32(31)42-26)19-9-16(5-8-25(19)40-2)27-13-23(37)30-20(34)10-17(33)11-28(30)41-27/h3-14,33-36H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HUOOMAOYXQFIDQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 355 °C | CAS Common Chemistry |
| Name | Isoginkgetin | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 159.8 Ų | RDKit |
| 151.98 Ų | chempirical lib | |
| LogP | 5.740000000000006 | RDKit |
| 5.74 | RDKit | |
| Molar Refractivity | 154.59719999999982 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 566.1212969039999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
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MW = 566.52 g/mol. Edit any field — others recompute live.
