Ethyl (1S,5R,6S)-5-(1-ethylpropoxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate

C₁₄H₂₂O₄CAS 204254-96-6254.33 g/mol

Open in Covalent MOL file

Alkene Epoxide Ester Ether

Properties

Molecular formula: C₁₄H₂₂O₄
Molar mass: 254.33 g/mol
Exact mass: 254.1518 Da
logP: 2.22Crippen estimate
Polar surface area: 48.1 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 6
Stereocentres: R, S, Sin SMILES atom order

Hazards

Warning

H317 May cause an allergic skin reactionSensitization, Skin
H373 ** May causes damage to organs through prolonged or repeated exposureSpecific target organ toxicity, repeated exposure

Harmonised EU classification (CLP Annex VI, index 607-594-00-6), via PubChem.

Precautionary statements

P260, P261, P272, P280, P302+P352, P319, P321, P333+P317, P362+P364, P501

Identifiers

CAS number

204254-96-6

SMILES

CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H]2O[C@H]2C1

InChIKey

XZXCGRFGEVXWIT-FRRDWIJNSA-N

InChI

InChI=1S/C14H22O4/c1-4-10(5-2)17-11-7-9(14(15)16-6-3)8-12-13(11)18-12/h7,10-13H,4-6,8H2,1-3H3/t11-,12+,13-/m1/s1

Weigh it out

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

Names and synonyms

2 names

7-Oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid, 5-(1-ethylpropoxy)-, ethyl ester, (1S,5R,6S)-
7-Oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid, 5-(1-ethylpropoxy)-, ethyl ester, [1S-(1α,5β,6α)]-

Work with Ethyl (1S,5R,6S)-5-(1-ethylpropoxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate

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

Oseltamivir196618-13-054 % similar Ethyl (3R,4R,5S)-4-(acetylamino)-5-(di-2-propen-1-ylamino)-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate651324-09-349 % similar Oseltamivir phosphate204255-11-848 % similar (3R,4R,5S)-4-N-Acetyl(1,1-dimethylethyl)amino-5-N,N-diallylamino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylic acid ethyl ester monohydrochloride651324-08-244 % similar Diethyl oxalate95-92-137 % similar Ethyl 3-methyl-2-oxobutanoate20201-24-536 % similar Diethyl methylidenemalonate3377-20-636 % similar 1,1,2,2-Tetraethyl 1,1,2,2-ethenetetracarboxylate6174-95-435 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Tetrakis(allyloxy)ethane16646-44-9 Hexamethylene dimethacrylate6606-59-3

Elsewhere

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