chempirical

Dihydrokavain

C14H16O3CAS 587-63-3232.28 g/mol

Open in Covalent MOL file
OOO
AlkeneEsterEtherLactone

Properties

Molecular formula
C14H16O3
Molar mass
232.28 g/mol
Exact mass
232.1099 Da
Melting point
58–60 °C
logP
2.46Crippen estimate
Polar surface area
35.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
587-63-3
SMILES
COC1=CC(=O)O[C@@H](CCc2ccccc2)C1
InChIKey
VOOYTQRREPYRIW-LBPRGKRZSA-N
InChI
InChI=1S/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t12-/m0/s1

Weigh it out

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

Names and synonyms

17 names · show all
  • 2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-(2-phenylethyl)-, (6S)-
  • 2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-phenethyl-
  • 2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-(2-phenylethyl)-, (S)-
  • (6S)-5,6-Dihydro-4-methoxy-6-(2-phenylethyl)-2H-pyran-2-one
  • Dihydrokawain
  • 7,8-Dihydrokawain
  • Kawain, dihydro-
  • (+)-Dihydrokawain
  • 7,8-Dihydrokavain
  • Marindinin
  • NSC 112163
  • (+)-7,8-Dihydrokavain
  • (S)-(+)-Dihydrokawain
  • (+)-Dihydrokavain
  • (+)-(S)-Dihydrokavain
  • (6S)-4-Methoxy-6-(2-phenylethyl)-5,6-dihydro-2H-pyran-2-one
  • (2S)-4-Methoxy-2-(2-phenylethyl)-2,3-dihydropyran-6-one

Work with Dihydrokavain

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

5,6-Dihydro-4-methoxy-6-[(1E)-2-phenylethenyl]-2H-pyran-2-one3155-48-456 % similar Kavain500-64-156 % similar Methysticin495-85-244 % similar Methyl 3-phenylpropionate103-25-341 % similar Methyl phenylacetate101-41-739 % similar 4-Methoxy-2(5H)-furanone69556-70-337 % similar Methyl cinnamate103-26-437 % similar Carbomethoxymethylenetriphenylphosphorane2605-67-637 % similar

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

Same formula

Fraxinellone28808-62-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia