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Molecule
Cryptotanshinone
CAS: 35825-57-1 · C19H20O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 35825-57-1
- Molecular Formula
- C19H20O3
- Molecular Mass
- 296.37 g/mol
Identifiers
CAS Registry Number
35825-57-1
SMILES
C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C
InChI Key
GVKKJJOMQCNPGB-JTQLQIEISA-N
InChI
InChI=1S/C19H20O3/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/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1
Names and Synonyms
- Cryptotanshinone Common Name
- Cryototanshinone Synonym
- Phenanthro[1,2-b]furan-10,11-dione, 1,2,6,7,8,9-hexahydro-1,6,6-trimethyl-, (1R)- Synonym
- Phenanthro[1,2-b]furan-10,11-dione, 1,2,6,7,8,9-hexahydro-1,6,6-trimethyl-, (R)- Synonym
- (1R)-1,2,6,7,8,9-Hexahydro-1,6,6-trimethylphenanthro[1,2-b]furan-10,11-dione Synonym
- Cryptotanshinone Synonym
- Cryptotanshinon Synonym
- Tanshinone c Synonym
- (15R)-Cryptotanshinone Synonym
- (1R)-1,6,6-Trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.37 g/mol | CAS Common Chemistry |
| 296.366 g/mol | RDKit | |
| Canonical SMILES | O=C1C(=O)C2=C(OCC2C)C=3C=CC4=C(C13)CCCC4(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H20O3/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/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GVKKJJOMQCNPGB-JTQLQIEISA-N | CAS Common Chemistry |
| Melting Point | 182 °C | CAS Common Chemistry |
| Name | Cryptotanshinone | 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 | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 3.4433000000000025 | RDKit |
| 3.4433 | RDKit | |
| 3.77 | chempirical lib | |
| Molar Refractivity | 83.77950000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4737 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 296.14124449999997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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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.
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MW = 296.37 g/mol. Edit any field — others recompute live.
