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Molecule
Parietin
CAS: 521-61-9 · C16H12O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 521-61-9
- Molecular Formula
- C16H12O5
- Molecular Mass
- 284.27 g/mol
Identifiers
CAS Registry Number
521-61-9
SMILES
COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O
InChI Key
FFWOKTFYGVYKIR-UHFFFAOYSA-N
InChI
InChI=1S/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,17-18H,1-2H3
Names and Synonyms
- Parietin Common Name
- 9,10-Anthracenedione, 1,8-dihydroxy-3-methoxy-6-methyl- Synonym
- Anthraquinone, 1,8-dihydroxy-3-methoxy-6-methyl- Synonym
- Chrysophanic acid, 6-methoxy- Synonym
- 1,8-Dihydroxy-3-methoxy-6-methyl-9,10-anthracenedione Synonym
- Emodin 3-methyl ether Synonym
- Parietin Synonym
- Physcion Synonym
- Rheochrysidin Synonym
- 1,8-Dihydroxy-3-methyl-6-methoxyanthraquinone Synonym
- 6-O-Methylemodin Synonym
- NSC 251670 Synonym
- 1,8-Dihydroxy-3-methoxy-6-methylanthraquinone Synonym
- 1,8-Dihydroxy-6-methoxy-3-methyl anthraquinone Synonym
- Physcione Synonym
- 1,8-Dihydroxy-3-methoxy-6-methyl-9,10-anthraquinone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.27 g/mol | CAS Common Chemistry |
| 284.26700000000005 g/mol | RDKit | |
| 284.267 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Parietin | CAS Common Chemistry |
| Canonical SMILES | O=C1C2=CC(OC)=CC(O)=C2C(=O)C3=C(O)C=C(C=C13)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,17-18H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FFWOKTFYGVYKIR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 207-208 °C | CAS Common Chemistry |
| Name | Physcion | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 83.83000000000001 Ų | RDKit |
| 83.83 Ų | RDKit | |
| LogP | 2.1902200000000005 | RDKit |
| 2.1902 | RDKit | |
| Molar Refractivity | 74.36760000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 284.068473484 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 284.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H12O5.
