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Molecule
Tanshinone Iia
CAS: 568-72-9 · C19H18O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 568-72-9
- Molecular Formula
- C19H18O3
- Molecular Mass
- 294.35 g/mol
Identifiers
CAS Registry Number
568-72-9
SMILES
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChI Key
HYXITZLLTYIPOF-UHFFFAOYSA-N
InChI
InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3
Names and Synonyms
- Tanshinone Iia Synonym
- Phenanthro[1,2-b]furan-10,11-dione, 6,7,8,9-tetrahydro-1,6,6-trimethyl- Synonym
- Tanshinone IIA Synonym
- 6,7,8,9-Tetrahydro-1,6,6-trimethylphenanthro[1,2-b]furan-10,11-dione Synonym
- Tanshinone II Synonym
- Tanshinon II Synonym
- Dan Shen ketone Synonym
- Tanshinone B Synonym
- NSC 686519 Synonym
- NSC 686518 Synonym
- Tashinone IIA Synonym
- 1,6,6-Trimethyl-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione Synonym
- Salviol IIA Synonym
- 1,6,6-Trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.35 g/mol | CAS Common Chemistry |
| 325.273 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C(=O)C2=C(C=CC3=C2CCCC3(C)C)C=4OC=C(C14)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HYXITZLLTYIPOF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205-207 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | Tanshinone IIA | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 47.28 Ų | RDKit |
| LogP | 4.247920000000003 | RDKit |
| 4.2479 | RDKit | |
| Molar Refractivity | 83.50600000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| Exact Mass | 294.125594436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| 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 = 294.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H18O3.
