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Herbacetin
CAS: 527-95-7 | C15H10O7
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
527-95-7
Molecular Formula:
C15H10O7
Molecular Mass:
302.24 g/mol
Names and Synonyms:
Herbacetin
4H-1-Benzopyran-4-one, 3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-
Flavone, 3,4′,5,7,8-pentahydroxy-
3,5,7,8-Tetrahydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Herbacetin
3,5,7,8,4′-Pentahydroxyflavone
Isoarticulatidin
8-Hydroxykaempferol
2-(4-Hydroxyphenyl)-3,5,7,8-tetrakis(oxidanyl)chromen-4-one
3,5,7,8-Tetrahydroxy-2-(4-hydroxyphenyl)chromen-4-one
Identifiers:
SMILES:
O=c1c(O)c(-c2ccc(O)cc2)oc2c(O)c(O)cc(O)c12
InChI:
InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21H
Key Properties
Melting Point
266 °C
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 | 302.24 g/mol | CAS Common Chemistry |
| 302.23800000000006 g/mol | RDKit | |
| 302.04265266 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Herbacetin | CAS Common Chemistry |
| Canonical SMILES | O=C1C(O)=C(OC=2C(O)=C(O)C=C(O)C12)C=3C=CC(O)=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21H | CAS Common Chemistry |
| InChI Key | InChIKey=ZDOTZEDNGNPOEW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 266 °C | CAS Common Chemistry |
| Name | Herbacetin | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 131.36 Ų | RDKit |
| LogP | 1.988 | RDKit |
| Molar Refractivity | 76.24399999999999 | RDKit |
