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Molecule
3,3′-Di-O-Methylellagic Acid
CAS: 2239-88-5 · C16H10O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2239-88-5
- Molecular Formula
- C16H10O8
- Molecular Mass
- 330.25 g/mol
Identifiers
CAS Registry Number
2239-88-5
SMILES
COc1c(O)cc2c(=O)oc3c(OC)c(O)cc4c(=O)oc1c2c34
InChI Key
KLAGYIBJNXLDTL-UHFFFAOYSA-N
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
Names and Synonyms
- 3,3′-Di-O-Methylellagic Acid Systematic Name
- [1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2,7-dihydroxy-3,8-dimethoxy- Synonym
- Diphenic acid, 4,4′,6,6′-tetrahydroxy-5,5′-dimethoxy-, di-δ-lactone Synonym
- 2,7-Dihydroxy-3,8-dimethoxy[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione Synonym
- 3,3′-Di-O-methylellagic acid Synonym
- Ellagic acid, 3,3′-di-O-methyl- Synonym
- Ellagic acid 3,3′-dimethyl ether Synonym
- 3,3′-Dimethoxyellagic acid Synonym
- 3,3′-Dimethylellagic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.25 g/mol | CAS Common Chemistry |
| 330.2480000000001 g/mol | RDKit | |
| 330.248 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 |
| 119.34 Ų | RDKit | |
| 111.52 Ų | chempirical lib | |
| LogP | 1.9187999999999994 | RDKit |
| 1.9188 | RDKit | |
| Molar Refractivity | 83.65160000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 330.03756727999996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 330.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H10O8.
