(1R,5S)-6,6-Dimethyl-3-oxabicyclo(3.1.0)hexane-2,4-dione

C7H8O3CAS 67911-21-1140.14 g/mol

Open in Covalent MOL file
OOO
Acid anhydride

Properties

Molecular formula
C7H8O3
Molar mass
140.14 g/mol
Exact mass
140.0473 Da
Melting point
56 °C
Boiling point
143 °C (at 20 Torr)
logP
0.34Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
67911-21-1
SMILES
CC1(C)C2C(=O)OC(=O)C21
InChIKey
QKAHKEDLPBJLFD-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O3/c1-7(2)3-4(7)6(9)10-5(3)8/h3-4H,1-2H3
Characterization data

Calculated from the structure, in the form journals print them.

[M + H]+
[M + H]+ Calcd for C7H9O3 141.0546
[M + Na]+
[M + Na]+ Calcd for C7H8NaO3 163.0366
[M − H]−
[M − H]− Calcd for C7H7O3 139.0401
Elemental analysis
Anal. Calcd for C7H8O3: C, 60.00; H, 5.75.

Weigh it out

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

Names and synonyms

4 names
  • 6,6-Dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione
  • 3-Oxabicyclo[3.1.0]hexane-2,4-dione, 6,6-dimethyl-
  • Caronic anhydride
  • cis-Caronic anhydride

Work with (1R,5S)-6,6-Dimethyl-3-oxabicyclo(3.1.0)hexane-2,4-dione

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

(1R,5S)-6,6-Dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione194421-56-244 % similar Lactic anhydride97-73-444 % similar Isobutyric anhydride97-72-343 % similar Tetrahydrocyclobuta[1,2-c:3,4-c′]difuran-1,3,4,6-tetrone4415-87-643 % similar Chlorendic anhydride115-27-539 % similar 3-Oxabicyclo[3.2.0]hept-6-ene-2,4-dione10374-07-938 % similar Difluoroacetic anhydride401-67-238 % similar 3-Oxabicyclo[3.2.0]heptane-2,4-dione4462-96-838 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Methoxyresorcinol2174-64-3 Methyl 5-methyl-2-furancarboxylate2527-96-0 3,5-Dihydroxybenzyl alcohol29654-55-5 Rel-(3aR,6aS)-Tetrahydro-1H-cyclopenta[c]furan-1,3(3aH)-dione35878-28-5 2-Acetyl-1,3-cyclopentanedione3859-39-0 3,4-Dihydroxybenzyl alcohol3897-89-0 Ethyl maltol4940-11-8 Methyl 3-methyl-2-furancarboxylate6141-57-7

Elsewhere

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