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Amentoflavone
CAS: 1617-53-4 | C30H18O10
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1617-53-4
Molecular Formula:
C30H18O10
Molecular Mass:
538.46 g/mol
Names and Synonyms:
Amentoflavone
4H-1-Benzopyran-4-one, 8-[5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-
3′′′,8-Biflavone, 4′,4′′′,5,5′′,7,7′′-hexahydroxy-
Ginkgetin, didemethyl-
8-[5-(5,7-Dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Amentoflavone
Tridemethylsciadopitysin
I3′,II8-Biapigenin
Amenthoflavone
NSC 295677
Identifiers:
SMILES:
O=c1cc(-c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)oc2cc(O)cc(O)c12
InChI:
InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H
Key Properties
Melting Point
245-250 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 538.46 g/mol | CAS Common Chemistry |
| 538.4640000000002 g/mol | RDKit | |
| 538.0899967759999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Amentoflavone | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=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/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H | CAS Common Chemistry |
| InChI Key | InChIKey=YUSWMAULDXZHPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 245-250 °C (decomp) | CAS Common Chemistry |
| Name | Amentoflavone | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 181.8 Ų | RDKit |
| LogP | 5.134000000000007 | RDKit |
| Molar Refractivity | 144.82279999999992 | RDKit |
