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Norcantharidin
CAS: 5442-12-6 | C8H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5442-12-6
Molecular Formula:
C8H8O4
Molecular Mass:
168.15 g/mol
Names and Synonyms:
Norcantharidin
4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-
7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic anhydride
Hexahydro-4,7-epoxyisobenzofuran-1,3-dione
NSC 14003
4,10-Dioxatricyclo[5.2.1.02,6]decane-3,5-dione
Identifiers:
SMILES:
O=C1OC(=O)C2C3CCC(O3)C12
InChI:
InChI=1S/C8H8O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h3-6H,1-2H2
Key Properties
Melting Point
110 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.15 g/mol | CAS Common Chemistry |
| 168.148 g/mol | RDKit | |
| 168.04225873599998 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 |
| Norcantharidin | 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 |
| LogP | -0.13660000000000028 | RDKit |
| Molar Refractivity | 35.974000000000004 | RDKit |
