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Molecule
Dihydrotanshinone I
CAS: 87205-99-0 · C18H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 87205-99-0
- Molecular Formula
- C18H14O3
- Molecular Mass
- 278.31 g/mol
Identifiers
CAS Registry Number
87205-99-0
SMILES
Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)[C@@H](C)CO1
InChI Key
HARGZZNYNSYSGJ-JTQLQIEISA-N
InChI
InChI=1S/C18H14O3/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/h3-7,10H,8H2,1-2H3/t10-/m0/s1
Names and Synonyms
- Dihydrotanshinone I Common Name
- Phenanthro[1,2-b]furan-10,11-dione, 1,2-dihydro-1,6-dimethyl-, (1R)- Synonym
- (1R)-1,2-Dihydro-1,6-dimethylphenanthro[1,2-b]furan-10,11-dione Synonym
- (-)-Dihydrotanshinone I Synonym
- Tanshinone I, dihydro- Synonym
- Dihydrotanshinone I Synonym
- 15,16-Dihydrotanshinone I Synonym
- (1R)-1,6-Dimethyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.31 g/mol | CAS Common Chemistry |
| 278.307 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dihydrotanshinone_I | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=O)C2=C(OCC2C)C=3C=CC4=C(C=CC=C4C)C13 | CAS Common Chemistry |
| InChI | InChI=1S/C18H14O3/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/h3-7,10H,8H2,1-2H3/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HARGZZNYNSYSGJ-JTQLQIEISA-N | CAS Common Chemistry |
| Melting Point | 201-203 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Dihydrotanshinone 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 | 2 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 3.2910200000000023 | RDKit |
| 3.291 | RDKit | |
| Molar Refractivity | 80.05850000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 278.094294308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
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40
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 = 278.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H14O3.
