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Molecule
Amentoflavone
CAS: 1617-53-4 · C30H18O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1617-53-4
- Molecular Formula
- C30H18O10
- Molecular Mass
- 538.46 g/mol
Identifiers
CAS Registry Number
1617-53-4
SMILES
O=c1cc(-c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)oc2cc(O)cc(O)c12
InChI Key
YUSWMAULDXZHPY-UHFFFAOYSA-N
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
Names and Synonyms
- Amentoflavone Synonym
- 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)- Synonym
- 3′′′,8-Biflavone, 4′,4′′′,5,5′′,7,7′′-hexahydroxy- Synonym
- Ginkgetin, didemethyl- Synonym
- 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 Synonym
- Amentoflavone Synonym
- Tridemethylsciadopitysin Synonym
- I3′,II8-Biapigenin Synonym
- Amenthoflavone Synonym
- NSC 295677 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 538.46 g/mol | CAS Common Chemistry |
| 538.4640000000002 g/mol | RDKit | |
| 538.464 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 |
| 173.98 Ų | chempirical lib | |
| LogP | 5.134000000000007 | RDKit |
| 5.134 | RDKit | |
| Molar Refractivity | 144.82279999999992 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 538.0899967759999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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 = 538.46 g/mol. Edit any field — others recompute live.
