chempirical

Auraptene

C19H22O3CAS 495-02-3298.38 g/mol

Open in Covalent MOL file
OOO
AlkeneEther

Properties

Molecular formula
C19H22O3
Molar mass
298.38 g/mol
Exact mass
298.1569 Da
Melting point
91 °C
logP
4.86Crippen estimate
Polar surface area
39.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
6
Double bonds
EE/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
495-02-3
SMILES
CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey
RSDDHGSKLOSQFK-RVDMUPIBSA-N
InChI
InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/b15-11+

Weigh it out

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

Names and synonyms

11 names
  • 2H-1-Benzopyran-2-one, 7-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-
  • Coumarin, 7-[(3,7-dimethyl-2,6-octadienyl)oxy]-, (E)-
  • 2H-1-Benzopyran-2-one, 7-[(3,7-dimethyl-2,6-octadienyl)oxy]-, (E)-
  • Coumarin, 7-(geranyloxy)-
  • 2H-1-Benzopyran-2-one, 7-[[(2E)-3,7-dimethyl-2,6-octadienyl]oxy]-
  • 7-[[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]oxy]-2H-1-benzopyran-2-one
  • Aurapten (C19H22O3)
  • 7-Geranyloxycoumarin
  • Aurapten
  • (E)-7-Geranoxycoumarin
  • Rapten

Work with Auraptene

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

Bergamottin7380-40-762 % similar 8-Geranyloxypsoralen7437-55-062 % similar 7-Ethoxycoumarin31005-02-452 % similar Imperatorin482-44-047 % similar Isoimperatorin482-45-147 % similar Herniarin531-59-946 % similar Demethylsuberosin21422-04-845 % similar Notopterol88206-46-643 % similar

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

Elsewhere

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