chempirical

Norcantharidin

C8H8O4CAS 29745-04-8168.15 g/mol

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Acid anhydrideEther

Properties

Molecular formula
C8H8O4
Molar mass
168.15 g/mol
Exact mass
168.0423 Da
Melting point
116–117 °C
logP
-0.14Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
0
Stereocentres
S, R, S, Rin SMILES atom order

Identifiers

CAS number
29745-04-8
SMILES
O=C1OC(=O)[C@H]2[C@@H]1[C@@H]1CC[C@H]2O1
InChIKey
JAABVEXCGCXWRR-FBXFSONDNA-N
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+

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

10 names
  • 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
  • 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

Work with Norcantharidin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Norcantharidin5442-12-6100 % similar Tetrahydrocyclobuta[1,2-C:3,4-C′]difuran-1,3,4,6-tetrone4415-87-655 % similar Endothall145-73-350 % similar Tetrahydro-1H-cyclopenta[1,2-C:3,4-C′]difuran-1,3,4,6(3ah)-tetrone6053-68-548 % similar 3-Oxabicyclo[3.2.0]heptane-2,4-dione4462-96-848 % similar exo-5,6-Dehydronorcantharidin6118-51-046 % similar Carbic anhydride129-64-644 % similar Himic anhydride2746-19-244 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3,4-Dihydroxyphenylacetic acid102-32-9 5-(Acetoxymethyl)-2-furaldehyde10551-58-3 4-Hydroxymandelic acid1198-84-1 Vanillic acid121-34-6 (4-Hydroxyphenoxy)acetic acid1878-84-8 Methyl 3,4-dihydroxybenzoate2150-43-8 3,5-Dihydroxybenzoic acid methyl ester2150-44-9 Methyl 2,6-dihydroxybenzoate2150-45-0

Elsewhere

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