chempirical

Costunolide

C15H20O2CAS 553-21-9232.32 g/mol

Open in Covalent MOL file
OO
AlkeneEsterLactone

Properties

Molecular formula
C15H20O2
Molar mass
232.32 g/mol
Exact mass
232.1463 Da
Melting point
106–107 °C
logP
3.55Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0
Stereocentres
R, Sin SMILES atom order

Identifiers

CAS number
553-21-9
SMILES
C=C1C(=O)O[C@@H]2/C=C(C)CC/C=C(C)CC[C@@H]12
InChIKey
HRYLQFBHBWLLLL-AHNJNIBGSA-N
InChI
InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1

Weigh it out

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

Names and synonyms

8 names
  • Cyclodeca[b]furan-2(3H)-one, 3a,4,5,8,9,11a-hexahydro-6,10-dimethyl-3-methylene-, (3aS,6E,10E,11aR)-
  • Costunolid
  • (+)-Costunolide
  • NSC 106404
  • Germacra-1(10),4,11(13)-trien-12-oic acid, 6α-hydroxy-, γ-lactone, (E,E)-
  • Cyclodeca[b]furan-2(3H)-one, 3a,4,5,8,9,11a-hexahydro-6,10-dimethyl-3-methylene-, [3aS-(3aR*,6E,10E,11aS*)]-
  • (3aS,6E,10E,11aR)-3a,4,5,8,9,11a-Hexahydro-6,10-dimethyl-3-methylenecyclodeca[b]furan-2(3H)-one
  • Costus lactone

Work with Costunolide

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

Parthenolide20554-84-154 % similar (-)-Dehydrocostus lactone477-43-038 % similar Deoxyelephantopin29307-03-738 % similar 3A,4,5,7A-Tetrahydro-6-methyl-1,3-isobenzofurandione19438-64-338 % similar Farnesylacetone1117-52-837 % similar Geranylacetone3796-70-137 % similar Teprenone6809-52-537 % similar 6,10-Dimethyl-5,9-undecadien-2-one689-67-837 % similar

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

Same formula

(+)-Isoalantolactone470-17-7 Helenin546-43-0 Atractylenolide ii73069-14-4 4-(trans-4-Ethylcyclohexyl)benzoic acid87592-41-4

Elsewhere

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