chempirical

Atractylenolide iii

C15H20O3CAS 73030-71-4248.32 g/mol

Open in Covalent MOL file
HOOO
AlcoholAlkeneEsterLactone

Properties

Molecular formula
C15H20O3
Molar mass
248.32 g/mol
Exact mass
248.1412 Da
Melting point
166–169 °C
logP
2.70Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
0
Stereocentres
R, S, Sin SMILES atom order

Identifiers

CAS number
73030-71-4
SMILES
C=C1CCC[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12
InChIKey
FBMORZZOJSDNRQ-GLQYFDAESA-N
InChI
InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h11,17H,1,4-8H2,2-3H3/t11-,14+,15-/m0/s1

Weigh it out

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

Names and synonyms

6 names
  • Naphtho[2,3-b]furan-2(4H)-one, 4a,5,6,7,8,8a,9,9a-octahydro-9a-hydroxy-3,8a-dimethyl-5-methylene-, (4aS,8aR,9aS)-
  • Naphtho[2,3-b]furan-2(4H)-one, 4a,5,6,7,8,8a,9,9a-octahydro-9a-hydroxy-3,8a-dimethyl-5-methylene-, [4aS-(4aα,8aβ,9aβ)]-
  • (4aS,8aR,9aS)-4a,5,6,7,8,8a,9,9a-Octahydro-9a-hydroxy-3,8a-dimethyl-5-methylenenaphtho[2,3-b]furan-2(4H)-one
  • Codonolactone
  • 8β-Hydroxyasterolide
  • Atractylenolide β

Work with Atractylenolide iii

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

Atractylenolide ii73069-14-453 % similar Atractylenolide I73069-13-342 % similar (+)-Isoalantolactone470-17-741 % similar Beta-eudesmol473-15-439 % similar Atractylon6989-21-531 % similar

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

Same formula

Ethyl 3-(4-tert-butylphenyl)-3-oxopropanoate101498-88-8 Methyl α-cyclohexyl-α-hydroxybenzeneacetate10399-13-0 Parthenolide20554-84-1 Amiloxate71617-10-2

Elsewhere

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