chempirical

Senkyunolide H

C12H16O4CAS 94596-27-7224.26 g/mol

Open in Covalent MOL file
OHOHOO
AlcoholAlkeneEsterLactone

Properties

Molecular formula
C12H16O4
Molar mass
224.26 g/mol
Exact mass
224.1049 Da
logP
1.04Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
2
Stereocentres
S, Rin SMILES atom order
Double bonds
ZE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
94596-27-7
SMILES
CCC/C=C\1/C2=C([C@@H]([C@@H](CC2)O)O)C(=O)O1
InChIKey
DQNGMIQSXNGHOA-OBEBJBLMSA-N
InChI
InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/b9-4-/t8-,11-/m1/s1

Weigh it out

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

Work with Senkyunolide H

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Senkyunolide I94596-28-8Stereoisomer

Similar compounds

Ligustilide4431-01-047 % similar Levistolide A88182-33-647 % similar

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

Same formula

2-Hydroxy-4′-(2-hydroxyethoxy)-2-methylpropiophenone106797-53-9 Benzo-12-crown-414174-08-4 Ethyl 3,4-dimethoxybenzeneacetate18066-68-7 Pogostone23800-56-8 2-Phenyl-1,3-dioxane-5,5-dimethanol2425-41-4 3,4-Diethoxybenzeneacetic acid38464-04-9 1,3-Adamantanedicarboxylic acid39269-10-8 Olivetolic acid491-72-5

Elsewhere

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