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Molecule
Tanshinone I
CAS: 568-73-0 · C18H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 568-73-0
- Molecular Formula
- C18H12O3
- Molecular Mass
- 276.29 g/mol
Identifiers
CAS Registry Number
568-73-0
SMILES
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12
InChI Key
AIGAZQPHXLWMOJ-UHFFFAOYSA-N
InChI
InChI=1S/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-8H,1-2H3
Names and Synonyms
- Tanshinone I Synonym
- Phenanthro[1,2-b]furan-10,11-dione, 1,6-dimethyl- Synonym
- 1,6-Dimethylphenanthro[1,2-b]furan-10,11-dione Synonym
- Tanshinone I Synonym
- Tanshinon I Synonym
- Tanshinone A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.29 g/mol | CAS Common Chemistry |
| 276.291 g/mol | RDKit | |
| Canonical SMILES | O=C1C(=O)C2=C(OC=C2C)C=3C=CC4=C(C=CC=C4C)C13 | CAS Common Chemistry |
| InChI | InChI=1S/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AIGAZQPHXLWMOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 230-232 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Tanshinone I | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 47.28 Ų | RDKit |
| LogP | 4.095640000000003 | RDKit |
| 4.0956 | RDKit | |
| Molar Refractivity | 79.78500000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 276.078644244 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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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 = 276.29 g/mol. Edit any field — others recompute live.
