Back to Search
3,3′-Di-O-Methylellagic Acid
CAS: 2239-88-5 | C16H10O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2239-88-5
Molecular Formula:
C16H10O8
Molecular Mass:
330.25 g/mol
Names and Synonyms:
3,3′-Di-O-Methylellagic Acid
[1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2,7-dihydroxy-3,8-dimethoxy-
Diphenic acid, 4,4′,6,6′-tetrahydroxy-5,5′-dimethoxy-, di-δ-lactone
2,7-Dihydroxy-3,8-dimethoxy[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione
3,3′-Di-O-methylellagic acid
Ellagic acid, 3,3′-di-O-methyl-
Ellagic acid 3,3′-dimethyl ether
3,3′-Dimethoxyellagic acid
3,3′-Dimethylellagic acid
Identifiers:
SMILES:
COc1c(O)cc2c(=O)oc3c(OC)c(O)cc4c(=O)oc1c2c34
InChI:
InChI=1S/C16H10O8/c1-21-11-7(17)3-5-9-10-6(15(19)23-13(9)11)4-8(18)12(22-2)14(10)24-16(5)20/h3-4,17-18H,1-2H3
Key Properties
Melting Point
330-331 °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 | 330.25 g/mol | CAS Common Chemistry |
| 330.2480000000001 g/mol | RDKit | |
| 330.03756727999996 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2=C(OC)C(O)=CC=3C(=O)OC=4C(OC)=C(O)C=C1C4C23 | CAS Common Chemistry |
| InChI | InChI=1S/C16H10O8/c1-21-11-7(17)3-5-9-10-6(15(19)23-13(9)11)4-8(18)12(22-2)14(10)24-16(5)20/h3-4,17-18H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KLAGYIBJNXLDTL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 330-331 °C | CAS Common Chemistry |
| Name | 3,3′-Di-O-methylellagic acid | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 119.34000000000002 Ų | RDKit |
| LogP | 1.9187999999999994 | RDKit |
| Molar Refractivity | 83.65160000000002 | RDKit |
