chempirical

Limonin

C26H30O8CAS 1180-71-8470.52 g/mol

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EpoxideEsterEtherKetoneLactone

Properties

Molecular formula
C26H30O8
Molar mass
470.52 g/mol
Exact mass
470.1941 Da
Melting point
298 °C
Boiling point
67 °C
logP
3.14Crippen estimate
Polar surface area
104.6 Ų
H-bond donors / acceptors
0 / 8
Rotatable bonds
1
Stereocentres
S, R, R, S, S, S, R, R, Rin SMILES atom order

Identifiers

CAS number
1180-71-8
SMILES
CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]2(C)C(=O)C[C@@H]13
InChIKey
KBDSLGBFQAGHBE-MSGMIQHVSA-N
InChI
InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1

Weigh it out

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

Names and synonyms

12 names
  • 11H,13H-Oxireno[d]pyrano[4′,3′:3,3a]isobenzofuro[5,4-f][2]benzopyran-4,6,13(2H,5aH)-trione, 8-(3-furanyl)decahydro-2,2,4a,8a-tetramethyl-, (2aR,4aR,4bR,5aS,8S,8aS,10aR,10bR,14aS)-
  • 11H,13H-Oxireno[d]pyrano[4′,3′:3,3a]isobenzofuro[5,4-f][2]benzopyran-4,6,13(2H,5aH)-trione, 8-(3-furyl)decahydro-2,2,4a,8a-tetramethyl-
  • Limonoic acid, di-δ-lactone
  • (2aR,4aR,4bR,5aS,8S,8aS,10aR,10bR,14aS)-8-(3-Furanyl)decahydro-2,2,4a,8a-tetramethyl-11H,13H-oxireno[d]pyrano[4′,3′:3,3a]isobenzofuro[5,4-f][2]benzopyran-4,6,13(2H,5aH)-trione
  • Citrolimonin
  • Dictamnolactone
  • Evodin
  • 11H,13H-Oxireno[d]pyrano[4′,3′:3,3a]isobenzofuro[5,4-f][2]benzopyran-4,6,13(2H,5aH)-trione, 8-(3-furanyl)decahydro-2,2,4a,8a-tetramethyl-, [2aR-(2aα,4aβ,4bR*,5aα,8α,8aα,10aα,10bR*,14aα)]-
  • Obaculactone
  • Limonine
  • 7,16-Dioxo-7,16-dideoxylimondiol
  • Obakulactone

Work with Limonin

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Nomilin1063-77-067 % similar Obacunone751-03-162 % similar Columbin546-97-431 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia