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Norcantharidin
CAS: 29745-04-8 | C8H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29745-04-8
Molecular Formula:
C8H8O4
Molecular Mass:
168.15 g/mol
Names and Synonyms:
Norcantharidin
4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-, (3aR,4S,7R,7aS)-rel-
7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic anhydride, exo-
4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-, (3aα,4β,7β,7aα)-
rel-(3aR,4S,7R,7aS)-Hexahydro-4,7-epoxyisobenzofuran-1,3-dione
7-Oxabicyclo[2.2.1]heptane-exo-cis-2,3-dicarboxylic anhydride
Norcantharidin
NSC 59023
(3aR,4S,7R,7aS)-rel-Hexahydro-4,7-epoxyisobenzofuran-1,3-dione
Isocantharidin
Demethylcantharidin
exo-7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid anhydride
Identifiers:
SMILES:
O=C1OC(=O)[C@H]2[C@@H]1[C@@H]1CC[C@H]2O1
InChI:
InChI=1/C8H8O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h3-6H,1-2H2/t3-,4+,5-,6+
Key Properties
Melting Point
116-117 °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 |
| 168.14799999999997 g/mol | RDKit | |
| 168.04225873599998 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C2C3OC(CC3)C12 | CAS Common Chemistry |
| InChI | InChI=1/C8H8O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h3-6H,1-2H2/t3-,4+,5-,6+ | CAS Common Chemistry |
| InChI Key | InChIKey=JAABVEXCGCXWRR-FBXFSONDNA-N | CAS Common Chemistry |
| Melting Point | 116-117 °C | CAS Common Chemistry |
| Name | 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 |
