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Molecule
Aurantioobtusin
CAS: 67979-25-3 · C17H14O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67979-25-3
- Molecular Formula
- C17H14O7
- Molecular Mass
- 330.29 g/mol
Identifiers
CAS Registry Number
67979-25-3
SMILES
COc1c(O)cc2c(c1O)C(=O)c1c(cc(C)c(O)c1OC)C2=O
InChI Key
RNXZPKOEJUFJON-UHFFFAOYSA-N
InChI
InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3
Names and Synonyms
- Aurantioobtusin Synonym
- 9,10-Anthracenedione, 1,3,7-trihydroxy-2,8-dimethoxy-6-methyl- Synonym
- 1,3,7-Trihydroxy-2,8-dimethoxy-6-methyl-9,10-anthracenedione Synonym
- Aurantioobtusin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.29 g/mol | CAS Common Chemistry |
| 330.2920000000001 g/mol | RDKit | |
| 330.292 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=CC(O)=C(OC)C(O)=C2C(=O)C=3C(OC)=C(O)C(=CC13)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RNXZPKOEJUFJON-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 265-266 °C | CAS Common Chemistry |
| Name | Aurantioobtusin | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 113.28999999999999 Ų | RDKit |
| 113.29 Ų | RDKit | |
| LogP | 1.9044199999999996 | RDKit |
| 1.9044 | RDKit | |
| Molar Refractivity | 82.58440000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1765 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 330.073952788 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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140
120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 330.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H14O7.
