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Molecule
Obtusin
CAS: 70588-05-5 · C18H16O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 70588-05-5
- Molecular Formula
- C18H16O7
- Molecular Mass
- 344.32 g/mol
Identifiers
CAS Registry Number
70588-05-5
SMILES
COc1cc2c(c(O)c1OC)C(=O)c1c(cc(C)c(O)c1OC)C2=O
InChI Key
CFLNHFUPWNRWJA-UHFFFAOYSA-N
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
Names and Synonyms
- Obtusin Common Name
- 9,10-Anthracenedione, 1,7-dihydroxy-2,3,8-trimethoxy-6-methyl- Synonym
- Obtusin Synonym
- 1,7-Dihydroxy-2,3,8-trimethoxy-6-methyl-9,10-anthracenedione Synonym
- Obtusin (Cassia) Synonym
- 2,8-Dihydroxy-1,6,7-trimethoxy-3-methylanthraquinone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.32 g/mol | CAS Common Chemistry |
| 344.3190000000001 g/mol | RDKit | |
| 344.319 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 |
| 102.29 Ų | RDKit | |
| LogP | 2.20742 | RDKit |
| 2.2074 | RDKit | |
| Molar Refractivity | 87.47160000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 344.0896028519999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 344.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H16O7.
