Isovalerylshikonin

CAS Registry Number®

52387-14-1
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CAS Name

Isovalerylshikonin

Molecular Formula

C21H24O6

Molecular Mass

372.41

Cite this Page

Isovalerylshikonin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=52387-14-1 (retrieved 2024-09-07) (CAS RN: 52387-14-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C21H24O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,10,12,17,22-23H,8-9H2,1-4H3/t17-/m1/s1

InChIKey

InChIKey=UTOUNDHZJFIVPK-QGZVFWFLSA-N

SMILES

O=C1C=2C(C(=O)C=C1[C@H](OC(CC(C)C)=O)CC=C(C)C)=C(O)C=CC2O

Canonical SMILES

O=C1C=C(C(=O)C=2C(O)=CC=C(O)C12)C(OC(=O)CC(C)C)CC=C(C)C

Other Names for this Substance

  • Butanoic acid, 3-methyl-, (1R)-1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-penten-1-yl ester
  • Butanoic acid, 3-methyl-, 1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester, (R)-
  • Butanoic acid, 3-methyl-, (1R)-1-(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)-4-methyl-3-pentenyl ester
  • Isovalerylshikonin
  • (R)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl 3-methylbutanoate