chempirical

Senkyunolide I

C12H16O4CAS 94596-28-8224.26 g/mol

Open in Covalent MOL file
OOHOHO
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, Sin SMILES atom order

Identifiers

CAS number
94596-28-8
SMILES
CCC/C=C1OC(=O)C2=C1CC[C@H](O)[C@H]2O
InChIKey
DQNGMIQSXNGHOA-JXQVETIVSA-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+/m0/s1

Weigh it out

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

Names and synonyms

3 names
  • 1(3H)-Isobenzofuranone, 3-butylidene-4,5,6,7-tetrahydro-6,7-dihydroxy-, (3Z,6R,7R)-rel-
  • 1(3H)-Isobenzofuranone, 3-butylidene-4,5,6,7-tetrahydro-6,7-dihydroxy-, (3Z,6α,7β)-
  • Rel-(3Z,6R,7R)-3-Butylidene-4,5,6,7-tetrahydro-6,7-dihydroxy-1(3H)-isobenzofuranone

Work with Senkyunolide I

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

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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