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Obtusin
CAS: 70588-05-5 | C18H16O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
70588-05-5
Molecular Formula:
C18H16O7
Molecular Mass:
344.32 g/mol
Names and Synonyms:
Obtusin
9,10-Anthracenedione, 1,7-dihydroxy-2,3,8-trimethoxy-6-methyl-
Obtusin
1,7-Dihydroxy-2,3,8-trimethoxy-6-methyl-9,10-anthracenedione
Obtusin (Cassia)
2,8-Dihydroxy-1,6,7-trimethoxy-3-methylanthraquinone
Identifiers:
SMILES:
COc1cc2c(c(O)c1OC)C(=O)c1c(cc(C)c(O)c1OC)C2=O
InChI:
InChI=1S/C18H16O7/c1-7-5-8-12(18(25-4)13(7)19)15(21)11-9(14(8)20)6-10(23-2)17(24-3)16(11)22/h5-6,19,22H,1-4H3
Key Properties
Melting Point
244.5-246.0 °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 | 344.32 g/mol | CAS Common Chemistry |
| 344.3190000000001 g/mol | RDKit | |
| 344.0896028519999 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=CC(OC)=C(OC)C(O)=C2C(=O)C=3C(OC)=C(O)C(=CC13)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H16O7/c1-7-5-8-12(18(25-4)13(7)19)15(21)11-9(14(8)20)6-10(23-2)17(24-3)16(11)22/h5-6,19,22H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CFLNHFUPWNRWJA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 244.5-246.0 °C | CAS Common Chemistry |
| Name | Obtusin | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 102.28999999999999 Ų | RDKit |
| LogP | 2.20742 | RDKit |
| Molar Refractivity | 87.47160000000004 | RDKit |
