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Molecule
Exo-5,6-Dehydronorcantharidin
CAS: 6118-51-0 · C8H6O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6118-51-0
- Molecular Formula
- C8H6O4
- Molecular Mass
- 166.13 g/mol
Identifiers
CAS Registry Number
6118-51-0
SMILES
O=C1OC(=O)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2O1
InChI Key
QQYNRBAAQFZCLF-FBXFSONDNA-N
InChI
InChI=1/C8H6O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h1-6H/t3-,4+,5-,6+
Names and Synonyms
- Exo-5,6-Dehydronorcantharidin Systematic Name
- 4,7-Epoxyisobenzofuran-1,3-dione, 3a,4,7,7a-tetrahydro-, (3aR,4S,7R,7aS)-rel- Synonym
- 7-Oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic anhydride, exo- Synonym
- 4,7-Epoxyisobenzofuran-1,3-dione, 3a,4,7,7a-tetrahydro-, (3aα,4β,7β,7aα)- Synonym
- rel-(3aR,4S,7R,7aS)-3a,4,7,7a-Tetrahydro-4,7-epoxyisobenzofuran-1,3-dione Synonym
- exo-cis-3,6-Endoxo-Δ4-tetrahydrophthalic anhydride Synonym
- 7-Oxabicyclo[2.2.1]hept-5-ene-2,3-exo-dicarboxylic anhydride Synonym
- exo-3,6-Epoxy-1,2,3,6-tetrahydrophthalic anhydride Synonym
- exo-7-Oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic anhydride Synonym
- (exo,exo)-7-Oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic anhydride Synonym
- 5,6-Dehydronorcantharidin Synonym
- NSC 144085 Synonym
- exo-3,6-Epoxy-1,2,3,6-tetrahydrophthalic acid anhydride Synonym
- exo-7-Oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid anhydride Synonym
- exo-5,6-Dehydronorcantharidin Synonym
- exo-7-Oxanorbornene-5,6-dicarboxylic anhydride Synonym
- exo-7-Oxanorbornene-2,3-dicarboxylic anhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.13 g/mol | CAS Common Chemistry |
| 166.13199999999998 g/mol | RDKit | |
| 166.132 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C2C3OC(C=C3)C12 | CAS Common Chemistry |
| InChI | InChI=1/C8H6O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h1-6H/t3-,4+,5-,6+ | CAS Common Chemistry |
| InChI Key | InChIKey=QQYNRBAAQFZCLF-FBXFSONDNA-N | CAS Common Chemistry |
| Melting Point | 123-124 °C | CAS Common Chemistry |
| Name | exo-5,6-Dehydronorcantharidin | 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 | -0.36060000000000025 | RDKit |
| -0.3606 | RDKit | |
| Molar Refractivity | 35.88 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 166.02660867199998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 166.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6O4.
