chempirical

Carabron

C15H20O3CAS 1748-81-8248.32 g/mol

Open in Covalent MOL file
OOO
AlkeneEsterKetoneLactone

Properties

Molecular formula
C15H20O3
Molar mass
248.32 g/mol
Exact mass
248.1412 Da
logP
2.50Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3
Stereocentres
S, S, R, R, Rin SMILES atom order

Identifiers

CAS number
1748-81-8
SMILES
CC(=O)CC[C@H]1[C@H]2[C@@]1(C[C@@H]3[C@H](C2)C(=C)C(=O)O3)C
InChIKey
AGIQIKMGJVLKMA-NLRWUALESA-N
InChI
InChI=1S/C15H20O3/c1-8(16)4-5-11-12-6-10-9(2)14(17)18-13(10)7-15(11,12)3/h10-13H,2,4-7H2,1,3H3/t10-,11+,12+,13-,15-/m1/s1

Weigh it out

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

Names and synonyms

1 names
  • Carabrone

Work with Carabron

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

(+)-Isoalantolactone470-17-746 % similar (-)-Xanthatin26791-73-133 % similar Costunolide553-21-933 % similar Helenin546-43-033 % similar (-)-Dehydrocostus lactone477-43-033 % similar Arglabin84692-91-132 % 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 Atractylenolide iii73030-71-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook