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Molecule
8,9-Dihydro-4,8-Dimethylphenanthro[3,2-B]Furan-7,11-Dione
CAS: 20958-18-3 · C18H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20958-18-3
- Molecular Formula
- C18H14O3
- Molecular Mass
- 278.31 g/mol
Identifiers
CAS Registry Number
20958-18-3
SMILES
Cc1cccc2c3c(ccc12)C(=O)C1=C(OCC1C)C3=O
InChI Key
KXNYCALHDXGJSF-UHFFFAOYSA-N
InChI
InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)18-14(16(13)19)10(2)8-21-18/h3-7,10H,8H2,1-2H3
Names and Synonyms
- 8,9-Dihydro-4,8-Dimethylphenanthro[3,2-B]Furan-7,11-Dione Synonym
- Phenanthro[3,2-b]furan-7,11-dione, 8,9-dihydro-4,8-dimethyl- Synonym
- 8,9-Dihydro-4,8-dimethylphenanthro[3,2-b]furan-7,11-dione Synonym
- Isotanshinone I, dihydro- Synonym
- Dihydroisotanshinone I Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.31 g/mol | CAS Common Chemistry |
| 278.30699999999996 g/mol | RDKit | |
| 278.307 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2OCC(C2C(=O)C3=CC=C4C(C=CC=C4C)=C13)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)18-14(16(13)19)10(2)8-21-18/h3-7,10H,8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KXNYCALHDXGJSF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 8,9-Dihydro-4,8-dimethylphenanthro[3,2-b]furan-7,11-dione | 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 | 3.4476200000000023 | RDKit |
| 3.4476 | RDKit | |
| Molar Refractivity | 79.48800000000004 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 278.31 g/mol. Edit any field — others recompute live.
