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Molecule
Norcantharidin
CAS: 5442-12-6 · C8H8O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5442-12-6
- Molecular Formula
- C8H8O4
- Molecular Mass
- 168.15 g/mol
Identifiers
CAS Registry Number
5442-12-6
SMILES
O=C1OC(=O)C2C3CCC(O3)C12
InChI Key
JAABVEXCGCXWRR-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h3-6H,1-2H2
Names and Synonyms
- Norcantharidin Common Name
- 4,7-Epoxyisobenzofuran-1,3-dione, hexahydro- Synonym
- 7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic anhydride Synonym
- Hexahydro-4,7-epoxyisobenzofuran-1,3-dione Synonym
- NSC 14003 Synonym
- 4,10-Dioxatricyclo[5.2.1.02,6]decane-3,5-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.15 g/mol | CAS Common Chemistry |
| 168.148 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Norcantharidin | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=O)C2C3OC(CC3)C12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h3-6H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JAABVEXCGCXWRR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110 °C | CAS Common Chemistry |
| Name | Hexahydro-4,7-epoxyisobenzofuran-1,3-dione | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | -0.13660000000000028 | RDKit |
| -0.1366 | RDKit | |
| Molar Refractivity | 35.974000000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 168.04225873599998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 168.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O4.
