Cascarillin

CAS Registry Number®

10118-56-6
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CAS Name

Cascarillin

Molecular Formula

C22H32O7

Molecular Mass

408.49

Cite this Page

Cascarillin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=10118-56-6 (retrieved 2024-05-16) (CAS RN: 10118-56-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    205 °C

Source(s)

  • (1) PhysProp data were obtained from Syracuse Research Corporation of Syracuse, New York (US)

Other Names and Identifiers

InChI

InChI=1S/C22H32O7/c1-13-17(29-14(2)24)10-20(3)18(5-6-19(26)21(20,4)27)22(13,12-23)9-16(25)15-7-8-28-11-15/h7-8,11-13,16-19,25-27H,5-6,9-10H2,1-4H3/t13-,16-,17-,18+,19-,20-,21+,22-/m1/s1

InChIKey

InChIKey=ZOWKQQIGQBVKSV-BZLLESMPSA-N

SMILES

C([C@@H](O)C=1C=COC1)[C@]2(C=O)[C@@]3([C@@](C)(C[C@@H](OC(C)=O)[C@H]2C)[C@@](C)(O)[C@H](O)CC3)[H]

Canonical SMILES

O=CC1(CC(O)C2=COC=C2)C(C)C(OC(=O)C)CC3(C)C1CCC(O)C3(O)C

Other Names for this Substance

  • 1-Naphthalenecarboxaldehyde, 3-(acetyloxy)-1-[(2R)-2-(3-furanyl)-2-hydroxyethyl]decahydro-5,6-dihydroxy-2,4a,5-trimethyl-, (1S,2S,3R,4aR,5R,6R,8aS)-
  • Cascarillin
  • 1-Naphthalenecarboxaldehyde, 3-(acetyloxy)-1-[2-(3-furanyl)-2-hydroxyethyl]decahydro-5,6-dihydroxy-2,4a,5-trimethyl-, [1S-[1α,1(S*),2α,3α,4aα,5β,6α,8aβ]]-
  • (1S,2S,3R,4aR,5R,6R,8aS)-3-(Acetyloxy)-1-[(2R)-2-(3-furanyl)-2-hydroxyethyl]decahydro-5,6-dihydroxy-2,4a,5-trimethyl-1-naphthalenecarboxaldehyde

Deleted or Replaced CAS Registry Numbers

1398-46-5

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