3-Oxabicyclo(3.1.0)hexane-2,4-dione

C₅H₄O₃CAS 5617-74-3112.08 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₅H₄O₃
Molar mass: 112.08 g/mol
Exact mass: 112.0160 Da
logP: -0.29Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 0

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation80% of notifiers

Aggregated from 5 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

5617-74-3

SMILES

C1C2C1C(=O)OC2=O

InChIKey

ZRMYHUFDVLRYPN-UHFFFAOYSA-N

InChI

InChI=1S/C5H4O3/c6-4-2-1-3(2)5(7)8-4/h2-3H,1H2

Weigh it out

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

Names and synonyms

1 names

3-Oxabicyclo[3.1.0]hexane-2,4-dione

Work with 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

Tetrahydro-1H-cyclopenta[1,2-c:3,4-c′]difuran-1,3,4,6(3aH)-tetrone6053-68-574 % similar 3-Oxabicyclo[3.2.0]heptane-2,4-dione4462-96-867 % similar Dicyclohexyl-3,4,3',4'-tetracarboxylic dianhydride122640-83-964 % similar cis-1,2-Cyclohexanedicarboxylic anhydride13149-00-360 % similar (-)-trans-1,2-Cyclohexanedicarboxylic anhydride31982-85-160 % similar Rel-(3aR,6aS)-Tetrahydro-1H-cyclopenta[c]furan-1,3(3aH)-dione35878-28-560 % similar trans-Cyclohexane-1,2-dicarboxylic anhydride71749-03-660 % similar Hexahydrophthalic anhydride85-42-760 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Itaconic anhydride2170-03-8 3-Furancarboxylic acid488-93-7 3-Hydroxy-4-pyrone496-63-9 Citraconic anhydrides616-02-4 2-Furoic acid88-14-2

Elsewhere

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