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Molecule
Chrysoobtusin
CAS: 70588-06-6 · C19H18O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 70588-06-6
- Molecular Formula
- C19H18O7
- Molecular Mass
- 358.35 g/mol
Identifiers
CAS Registry Number
70588-06-6
SMILES
COc1cc2c(c(OC)c1OC)C(=O)c1c(cc(C)c(O)c1OC)C2=O
InChI Key
ZMDXTRSTKHTSCE-UHFFFAOYSA-N
InChI
InChI=1S/C19H18O7/c1-8-6-9-12(18(25-4)14(8)20)16(22)13-10(15(9)21)7-11(23-2)17(24-3)19(13)26-5/h6-7,20H,1-5H3
Names and Synonyms
- Chrysoobtusin Common Name
- 9,10-Anthracenedione, 2-hydroxy-1,6,7,8-tetramethoxy-3-methyl- Synonym
- Anthraquinone, 2-hydroxy-1,6,7,8-tetramethoxy-3-methyl- Synonym
- 2-Hydroxy-1,6,7,8-tetramethoxy-3-methyl-9,10-anthracenedione Synonym
- Chrysoobtusin Synonym
- 2-Hydroxy-1,6,7,8-tetramethoxy-3-methylanthraquinone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.35 g/mol | CAS Common Chemistry |
| 358.3460000000001 g/mol | RDKit | |
| 358.346 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=CC(OC)=C(OC)C(OC)=C2C(=O)C=3C(OC)=C(O)C(=CC13)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H18O7/c1-8-6-9-12(18(25-4)14(8)20)16(22)13-10(15(9)21)7-11(23-2)17(24-3)19(13)26-5/h6-7,20H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZMDXTRSTKHTSCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 214-215 °C | CAS Common Chemistry |
| Name | Chrysoobtusin | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 91.29000000000002 Ų | RDKit |
| 91.29 Ų | RDKit | |
| LogP | 2.5104200000000008 | RDKit |
| 2.5104 | RDKit | |
| Molar Refractivity | 92.35880000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 358.1052529159999 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
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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 = 358.35 g/mol. Edit any field — others recompute live.
