Obacunone

CAS Registry Number®

751-03-1
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CAS Name

Obacunone

Molecular Formula

C26H30O7

Molecular Mass

454.51

Cite this Page

Obacunone.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=751-03-1 (retrieved 2024-05-05) (CAS RN: 751-03-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    130-229 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1

InChIKey

InChIKey=MAYJEFRPIKEYBL-OASIGRBWSA-N

SMILES

C[C@]12[C@]34[C@](O3)(C(=O)O[C@H]([C@]4(C)CC[C@@]1([C@]5(C)[C@@](CC2=O)(C(C)(C)OC(=O)C=C5)[H])[H])C=6C=COC6)[H]

Canonical SMILES

O=C1OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC534)C6=COC=C6)C2(C=C1)C

Other Names for this Substance

  • Oxireno[4,4a]-2-benzopyrano[6,5-g][2]benzoxepin-3,5,9(3aH,4bH,6H)-trione, 1-(3-furanyl)-1,6a,7,11a,11b,12,13,13a-octahydro-4b,7,7,11a,13a-pentamethyl-, (1S,3aS,4aR,4bR,6aR,11aR,11bR,13aS)-
  • Oxireno[4,4a]-2-benzopyrano[6,5-g][2]benzoxepin-3,5,9(3aαH,4bH,6H)-trione, 1α-(3-furyl)-1,6aα,7,11a,11bα,12,13,13a-octahydro-4bβ,7,7,11aβ,13aα-pentamethyl-
  • Obacunone
  • Obacunoic acid, ε-lactone
  • (1S,3aS,4aR,4bR,6aR,11aR,11bR,13aS)-1-(3-Furanyl)-1,6a,7,11a,11b,12,13,13a-octahydro-4b,7,7,11a,13a-pentamethyloxireno[4,4a]-2-benzopyrano[6,5-g][2]benzoxepin-3,5,9(3aH,4bH,6H)-trione

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Deleted or Replaced CAS Registry Numbers

40758-67-6, 40758-68-7

CAS INSIGHTSTM
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