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Demethylbellidifolin
CAS: 2980-32-7 | C13H8O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2980-32-7
Molecular Formula:
C13H8O6
Molecular Mass:
260.20 g/mol
Names and Synonyms:
Demethylbellidifolin
9H-Xanthen-9-one, 1,3,5,8-tetrahydroxy-
Xanthen-9-one, 1,3,5,8-tetrahydroxy-
1,3,5,8-Tetrahydroxy-9H-xanthen-9-one
Demethylbellidifolin
1,3,5,8-Tetrahydroxyxanthone
1,3,5,8-Tetrahydroxyxanthen-9-one
Desmethylbellidifoline
Desmethylbellidifolin
Bellidin
3-O-Demethylbellidifolin
Norbellidifodin
Norbellidifolin
1,3,5,8-Tetrahydroxy xanthenone
Identifiers:
SMILES:
O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12
InChI:
InChI=1S/C13H8O6/c14-5-3-8(17)10-9(4-5)19-13-7(16)2-1-6(15)11(13)12(10)18/h1-4,14-17H
Key Properties
Melting Point
317 °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 | 260.20 g/mol | CAS Common Chemistry |
| 260.20099999999996 g/mol | RDKit | |
| 260.032087976 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C(O)=CC(O)=CC2OC=3C(O)=CC=C(O)C13 | CAS Common Chemistry |
| InChI | InChI=1S/C13H8O6/c14-5-3-8(17)10-9(4-5)19-13-7(16)2-1-6(15)11(13)12(10)18/h1-4,14-17H | CAS Common Chemistry |
| InChI Key | InChIKey=MPXAWSABMVLIBU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 317 °C | CAS Common Chemistry |
| Name | Demethylbellidifolin | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 111.13000000000001 Ų | RDKit |
| LogP | 1.7685999999999997 | RDKit |
| Molar Refractivity | 66.64920000000002 | RDKit |
