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Molecule
Cantharidin
CAS: 56-25-7 · C10H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 56-25-7
- Molecular Formula
- C10H12O4
- Molecular Mass
- 196.20 g/mol
Identifiers
CAS Registry Number
56-25-7
SMILES
C[C@@]12C(=O)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
InChI Key
DHZBEENLJMYSHQ-XCVPVQRUNA-N
InChI
InChI=1/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3/t5-,6+,9+,10-
Names and Synonyms
- Cantharidin Synonym
- 4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-3a,7a-dimethyl-, (3aR,4S,7R,7aS)-rel- Synonym
- Cantharidin Synonym
- 7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic anhydride, 2,3-dimethyl- Synonym
- 4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-3a,7a-dimethyl-, (3aα,4β,7β,7aα)- Synonym
- rel-(3aR,4S,7R,7aS)-Hexahydro-3a,7a-dimethyl-4,7-epoxyisobenzofuran-1,3-dione Synonym
- Cantharides camphor Synonym
- exo-1,2-cis-Dimethyl-3,6-epoxyhexahydrophthalic anhydride Synonym
- Cantharidine Synonym
- Kantaridin Synonym
- 1,2-Dimethyl-3,6-epoxyperhydrophthalic anhydride Synonym
- Cantharone Synonym
- NSC 61805 Synonym
- Canthacur Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.20 g/mol | CAS Common Chemistry |
| 196.20199999999997 g/mol | RDKit | |
| 196.202 g/mol | RDKit | |
| Density | 1.38 g/cm³ | CAS Common Chemistry |
| 1.38 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cantharidin | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=O)C2(C)C3OC(CC3)C12C | CAS Common Chemistry |
| InChI | InChI=1/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3/t5-,6+,9+,10- | CAS Common Chemistry |
| InChI Key | InChIKey=DHZBEENLJMYSHQ-XCVPVQRUNA-N | CAS Common Chemistry |
| Melting Point | 218 °C | CAS Common Chemistry |
| Name | Cantharidin | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 0.6436 | RDKit |
| Molar Refractivity | 45.20800000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 196.073558864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
External Resources
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MW = 196.20 g/mol; density = 1.380 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O4.
