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Molecule
Ginkgetin
CAS: 481-46-9 · C32H22O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 481-46-9
- Molecular Formula
- C32H22O10
- Molecular Mass
- 566.52 g/mol
Identifiers
CAS Registry Number
481-46-9
SMILES
COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(-c4c(O)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)c3)oc2c1
InChI Key
AIFCFBUSLAEIBR-UHFFFAOYSA-N
InChI
InChI=1S/C32H22O10/c1-39-18-10-20(34)30-23(37)13-27(41-28(30)11-18)16-5-8-25(40-2)19(9-16)29-21(35)12-22(36)31-24(38)14-26(42-32(29)31)15-3-6-17(33)7-4-15/h3-14,33-36H,1-2H3
Names and Synonyms
- Ginkgetin Synonym
- Amentoflavone 7′′,4′′′-dimethyl ether Synonym
- 7,4′-Dimethylamentoflavone Synonym
- 4H-1-Benzopyran-4-one, 5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenyl]-2-(4-hydroxyphenyl)- Synonym
- 3′′′,8-Biflavone, 4′,5,5′′,7-tetrahydroxy-4′′′,7′′-dimethoxy- Synonym
- 5,7-Dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenyl]-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- Ginkgetin Synonym
- Ginkgotin 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(OC2=CC(OC)=CC(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/C32H22O10/c1-39-18-10-20(34)30-23(37)13-27(41-28(30)11-18)16-5-8-25(40-2)19(9-16)29-21(35)12-22(36)31-24(38)14-26(42-32(29)31)15-3-6-17(33)7-4-15/h3-14,33-36H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AIFCFBUSLAEIBR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 297 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | Ginkgetin | 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 | 154.5971999999998 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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 566.52 g/mol. Edit any field — others recompute live.
